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iframe(src='///ns.html?id=GTM-T947SH', height='0', width='0', style='display: visibility:')Document Detail
5-[(E)-4-Fluoro-benzyl-idene]-8-(4-fluoro-phen-yl)-2-hy-droxy-9-phenyl-3,10-diaza-hexa-cyclo-[10.7.1.1.0.0.0]henicosa-1(20),12,14,16,18-pentaen-6-one.
MedLine Citation:
In-Data-Review
Abstract/OtherAbstract:
In the title compound, C(38)H(28)F(2)N(2)O(2), the piperidine ring adopts a chair conformation and the pyrrolidine ring adopts an envelope conformation with the spiro C atom as the flap atom. The naphthalene ring system makes dihedral angles of 39.89 (8), 35.33 (8) and 46.45 (8)° with the two fluoro-substituted benzene rings and the phenyl ring, respectively, while the dihedral angle between the two fluoro-substituted benzene rings is 75.21 (10)°. An intra-molecular O-H?N hydrogen bond generates an S(5) ring. In the crystal, mol-ecules are connected by C-H?O hydrogen bonds, forming supra-molecular chains propagating along the c-axis direction. Weak C-H?π inter-actions further consolidate the structure.
Raju Suresh K Hasnah O A S Abdul R Madhukar H Hoong-Kun Fun
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Acta crystallographica. Section E, Structure reports online
ISO Abbreviation:
Acta Crystallogr Sect E Struct Rep Online
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Acta Crystallogr Sect E Struct Rep Online
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From MEDLINE(R)/PubMed(R), a database of the U.S. National Library of Medicine
Journal Information
Journal ID (nlm-ta): Acta Crystallogr Sect E Struct Rep Online
Journal ID (publisher-id): Acta Cryst. E
Publisher: International Union of Crystallography
Article Information
A full version of this article is available from Crystallography Journals Online.(C) Kumar et al. 2011
open-access:
Received Day: 28 Month: 9 Year: 2011
Accepted Day: 03 Month: 10 Year: 2011
collection publication date: Day: 01 Month: 11 Year: 2011
Electronic publication date: Day: 08 Month: 10 Year: 2011
pmc-release publication date: Day: 08 Month: 10 Year: 2011
Volume: 67 Issue: Pt 11
First Page: o2879 Last Page: o2880
ID: 3247612
PubMed Id:
Publisher Id: hb6426
Coden: ACSEBH
Publisher Item Identifier: S0633
5-[(E)-4-Fluoro-benzyl-idene]-8-(4-fluoro-phen-yl)-2-hy-droxy-9-phenyl-3,10-diaza-hexa-cyclo-[10.7.1.13,7.02,11.07,11.016,20]henicosa-1(20),12,14,16,18-pentaen-6-one
Alternate Title:C38H28F2N2O2
Raju Suresh Kumar
Hasnah Osman
A. S. Abdul Rahim
Madhukar Hemamalini
Hoong-Kun Fun*
aSchool of Chemical Sciences, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
bSchool of Pharmaceutical Sciences, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
cX-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
Correspondence: Correspondence e-mail: hkfun@usm.my
?Additional correspondence author, e-mail: ohasnah@usm.my.
§Thomson Reuters ResearcherID: A-.
Related literature
For further details of 1,3-dipolar cyclo-addition, see: Suresh Kumar et al. (2011); Jayashankaran et al. (2005); Manian et al. (2006); Williams & Fegley (1992). For ring conformations, see: Cremer & Pople (1975).[Chemical Structure ID: scheme1]
Experimental
Crystal data
C38H28F2N2O2
Mr = 582.62
Triclinic,
a = 9.3269 (3) ?
b = 11.8635 (4) ?
c = 14.2095 (4) ?
α = 75.904 (2)°
β = 74.726 (2)°
γ = 77.627 (2)°
Mo Kα radiation
μ = 0.09 mm-1
0.39 × 0.25 × 0.15 mm
Data collection
Bruker SMART APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2009) Tmin = 0.965, Tmax = 0.987
16981 measured reflections
5915 independent reflections
4221 reflections with I & 2σ(I)
Rint = 0.033
Refinement
R[F2 & 2σ(F2)] = 0.044
wR(F2) = 0.115
5915 reflections
405 parameters
H atoms treated by a mixture of independent and constrained refinement
Δρmax = 0.17 e ?-3
Δρmin = -0.20 e ?-3
Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2009).
Supplementary Material
Crystal structure: contains datablock(s) global, I. DOI: 10./hb6426sup1.cif
Structure factors: contains datablock(s) I. DOI: 10./hb6426Isup2.hkl
Supplementary material file. DOI: 10./hb6426Isup3.cml
Additional supplementary materials:
crystall 3D checkCIF report
fnu1Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB6426).
RSK, HO and ASA thank Universiti Sains Malaysia (USM) for support under the University Research Grant No. 203/PKIMIA/6711179 and the Ministry of Science, Technology and Innovation Grant No. 09-05-lfn-meb-004. RSK also thanks USM for the award of a post-doctoral fellowship. HKF and MH thank the Malaysian Government and USM for the Research University Grant No. 1001/PFIZIK/811160. MH also thanks USM for a post-doctoral research fellowship.
supplementary crystallographic
information
Experimental
A mixture of 3,5-bis[(E)-(4-fluorophenyl)methylidene]tetrahydro-4
(1H)-pyridinone (1 mmol), acenaphthenequinone (1 mmol), and phenyl
glycine (1 mmol) were dissolved in methanol (5 mL) and refluxed in a water
bath for 1 hour. After completion of the reaction as evident from TLC, the
mixture was poured into water (50 mL). The precipitated solid was filtered
and washed with water to obtain the product which was further purified by
recrystallisation from ethyl acetate to yield colourless blocks.
Refinement
Atoms H1O2 and H1N2 were located from a difference Fourier maps and refined
freely [N-H = 0.91 (2) ? and O-H = 0.90 (2) ?]. The remaining H atoms
were positioned geometrically [C-H = 0.93-0.98 ?] and were refined using
a riding model, with Uiso(H) = 1.2 Ueq(C).
Crystal data
Data collection
Refinement
Special details
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (?2)
Atomic displacement parameters (?2)
Geometric parameters (?, °)
Hydrogen-bond geometry (?, °)
Symmetry codes: (i) -x+1, -y, -z; (ii) -x, -y, -z+1; (iii) -x, -y, -z; (iv) x, y-1, z; (v) x, y+1, z.
References
Bruker (2009). APEX2, SAINT and SADABS Bruker AXS Inc., Madison, Wisconsin, USA.
Cremer, D. & Pople, J. A. (1975). J. Am. Chem. Soc.97, .
Jayashankaran, J., Manian, R. D. R. S., Venkatesan, R. & Raghunathan, R. (2005). Tetrahedron, 61, .
Manian, R. D. R. S., Jayashankaran, J. & Raghunathan, R. (2006). Tetrahedron, 62, .
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.
Suresh Kumar, R., Osman, H., Perumal, S., Men?ndez, J. C., Ali, M. A., Ismail, R. & Choon, T. S. (2011). Tetrahedron, 67, .
Williams, R. M. & Fegley, G. J. (1992). Tetrahedron Lett.33, .
[Figure ID: Fap1]
The asymmetric unit of the title compound, showing 30% probability displacement ellipsoids.
[Figure ID: Fap2]
The crystal packing of the title compound (I). H atoms not involved in hydrogen bonding are omitted.
[TableWrap ID: d1e142]
C38H28F2N2O2
Mr = 582.62
F(000) = 608
Triclinic, P1
Dx = 1.333 Mg m-3
Hall symbol:
Mo Kα radiation, λ = 0.71073 ?
a = 9.3269 (3) ?
Cell parameters from 4467 reflections
b = 11.8635 (4) ?
θ = 2.6-27.1°
c = 14.2095 (4) ?
u = 0.09 mm-1
α = 75.904 (2)°
β = 74.726 (2)°
Block, colourless
γ = 77.627 (2)°
0.39 × 0.25 × 0.15 mm
[TableWrap ID: d1e281]
Bruker SMART APEXII CCD diffractometer
5915 independent reflections
Radiation source: fine-focus sealed tube
4221 reflections with I & 2σ(I)
Rint = 0.033
φ and ω scans
θmax = 26.5°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2009)
h = -11→11
Tmin = 0.965, Tmax = 0.987
k = -14→14
16981 measured reflections
l = -17→17
[TableWrap ID: d1e398]
Refinement on F2
Primary atom site location: structure-invariant direct methods
Least-squares matrix: full
Secondary atom site location: difference Fourier map
R[F2 & 2σ(F2)] = 0.044
Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.115
H atoms treated by a mixture of independent and constrained refinement
w = 1/[σ2(Fo2) + (0.0505P)2 + 0.1929P]
where P = (Fo2 + 2Fc2)/3
5915 reflections
(Δ/σ)max & 0.001
405 parameters
Δρmax = 0.17 e ?-3
0 restraints
Δρmin = -0.20 e ?-3
[TableWrap ID: d1e555]
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.
The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry.
An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections.
The weighted R-factor wR and
goodness of fit S are based on F2, conventional R-factors R are based
on F, with F set to zero for negative F2. The threshold expression of
F2 & 2σ(F2) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.
R-factors based
on F2 are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
[TableWrap ID: d1e603]
0.31463 (18)
0.41565 (14)
0.63374 (12)
0.1021 (5)
0.56249 (16)
-0.63672 (10)
0.27077 (12)
0.0887 (4)
0.19391 (15)
-0.13595 (11)
0.41318 (8)
0.0499 (3)
0.40049 (15)
0.12921 (11)
0.03939 (8)
0.0451 (3)
0.46807 (15)
0.06737 (11)
0.19282 (9)
0.0358 (3)
0.17795 (18)
0.00560 (12)
0.10268 (9)
0.0376 (3)
0.08709 (18)
0.11620 (13)
0.24038 (10)
0.0338 (3)
-0.0512 (2)
0.09298 (16)
0.29527 (12)
0.0451 (4)
-0.1538 (2)
0.18431 (18)
0.33664 (14)
0.0553 (5)
-0.1225 (2)
0.29506 (18)
0.32049 (14)
0.0556 (5)
0.0179 (2)
0.32359 (15)
0.26106 (12)
0.0445 (4)
0.0639 (3)
0.43508 (16)
0.22979 (15)
0.0567 (5)
0.2025 (3)
0.44862 (16)
0.16899 (16)
0.0583 (5)
0.3068 (2)
0.35270 (15)
0.13694 (13)
0.0477 (4)
0.26533 (19)
0.24316 (14)
0.16619 (11)
0.0370 (4)
0.12161 (19)
0.23011 (13)
0.22507 (11)
0.0359 (4)
0.34421 (18)
0.12516 (13)
0.14237 (10)
0.0344 (4)
0.23219 (19)
-0.12206 (13)
0.10589 (11)
0.0350 (4)
0.24873 (18)
-0.17285 (13)
0.21430 (10)
0.0333 (3)
0.30126 (17)
-0.07313 (13)
0.24017 (10)
0.0316 (3)
0.21783 (18)
0.04178 (13)
0.18294 (10)
0.0325 (3)
0.26517 (18)
-0.06749 (13)
0.34904 (11)
0.0343 (4)
0.31892 (18)
0.03074 (13)
0.37188 (11)
0.0345 (4)
0.44652 (19)
0.08607 (15)
0.29507 (11)
0.0381 (4)
0.46882 (18)
-0.05780 (14)
0.19841 (12)
0.0373 (4)
0.2415 (2)
0.06910 (14)
0.45470 (11)
0.0397 (4)
0.26546 (19)
0.16222 (15)
0.49779 (11)
0.0397 (4)
0.1410 (2)
0.23249 (19)
0.54396 (15)
0.0630 (6)
0.1579 (3)
0.3180 (2)
0.58917 (18)
0.0773 (7)
0.2994 (3)
0.33166 (19)
0.58914 (15)
0.0619 (6)
0.4247 (2)
0.26458 (17)
0.54571 (14)
0.0540 (5)
0.4069 (2)
0.17962 (16)
0.49972 (12)
0.0457 (4)
0.1336 (2)
-0.18155 (14)
0.07132 (12)
0.0394 (4)
0.1885 (2)
-0.22550 (17)
-0.01543 (13)
0.0551 (5)
0.1038 (3)
-0.28786 (19)
-0.04489 (18)
0.0736 (7)
-0.0349 (3)
-0.30622 (19)
0.0110 (2)
0.0766 (7)
-0.0932 (3)
-0.2612 (2)
0.09581 (17)
0.0706 (6)
-0.0093 (2)
-0.19859 (18)
0.12561 (14)
0.0551 (5)
0.34205 (19)
-0.29458 (13)
0.23043 (11)
0.0361 (4)
0.4672 (2)
-0.33131 (15)
0.16058 (13)
0.0463 (4)
0.5438 (2)
-0.44564 (16)
0.17465 (16)
0.0561 (5)
0.4923 (2)
-0.52266 (15)
0.25895 (17)
0.0574 (5)
0.3723 (3)
-0.49040 (17)
0.33078 (16)
0.0604 (5)
0.2972 (2)
-0.37606 (15)
0.31647 (13)
0.0485 (4)
0.0994 (18)
0.0207 (15)
0.068 (7)*
0.0265 (17)
0.1045 (15)
0.063 (6)*
[TableWrap ID: d1e1609]
0.1084 (12)
0.1056 (11)
0.1283 (12)
-0.0232 (9)
-0.0316 (10)
-0.0792 (10)
0.0824 (10)
0.0379 (6)
0.1443 (12)
0.0081 (6)
-0.0506 (9)
-0.0034 (7)
0.0685 (9)
0.0515 (7)
0.0319 (6)
-0.0280 (6)
-0.0041 (6)
-0.0042 (5)
0.0559 (8)
0.0511 (7)
0.0276 (6)
-0.0205 (6)
0.0018 (5)
-0.0083 (5)
0.0367 (8)
0.0365 (7)
0.0340 (7)
-0.0090 (6)
-0.0025 (6)
-0.0097 (5)
0.0495 (9)
0.0322 (7)
0.0346 (7)
-0.0078 (7)
-0.0143 (6)
-0.0067 (5)
0.0363 (9)
0.0351 (8)
0.0293 (7)
-0.0041 (7)
-0.0074 (7)
-0.0062 (6)
0.0418 (10)
0.0445 (10)
0.0446 (9)
-0.0072 (8)
-0.0053 (8)
-0.0054 (8)
0.0398 (11)
0.0667 (13)
0.0510 (11)
-0.0010 (9)
0.0002 (9)
-0.0138 (9)
0.0485 (12)
0.0602 (13)
0.0569 (11)
0.0106 (10)
-0.0112 (9)
-0.0270 (9)
0.0515 (11)
0.0416 (10)
0.0458 (9)
0.0031 (8)
-0.0189 (8)
-0.0194 (8)
0.0693 (14)
0.0393 (10)
0.0703 (13)
0.0041 (10)
-0.0281 (11)
-0.0247 (9)
0.0788 (16)
0.0332 (10)
0.0742 (13)
-0.0109 (10)
-0.0338 (12)
-0.0117 (9)
0.0576 (12)
0.0374 (10)
0.0532 (10)
-0.0153 (9)
-0.0162 (9)
-0.0075 (8)
0.0470 (10)
0.0334 (8)
0.0338 (8)
-0.0086 (7)
-0.0122 (7)
-0.0073 (6)
0.0439 (10)
0.0344 (8)
0.0322 (8)
-0.0044 (7)
-0.0127 (7)
-0.0087 (6)
0.0393 (9)
0.0351 (8)
0.0281 (7)
-0.0104 (7)
-0.0012 (7)
-0.0076 (6)
0.0413 (9)
0.0325 (8)
0.0317 (8)
-0.0078 (7)
-0.0060 (7)
-0.0080 (6)
0.0366 (9)
0.0332 (8)
0.0307 (7)
-0.0083 (7)
-0.0056 (6)
-0.0074 (6)
0.0354 (9)
0.0300 (8)
0.0291 (7)
-0.0066 (7)
-0.0052 (6)
-0.0063 (6)
0.0390 (9)
0.0296 (8)
0.0290 (7)
-0.0085 (7)
-0.0059 (6)
-0.0056 (6)
0.0358 (9)
0.0348 (8)
0.0311 (8)
-0.0061 (7)
-0.0070 (7)
-0.0047 (6)
0.0372 (9)
0.0362 (8)
0.0307 (8)
-0.0071 (7)
-0.0087 (7)
-0.0056 (6)
0.0381 (9)
0.0423 (9)
0.0369 (8)
-0.0115 (7)
-0.0075 (7)
-0.0102 (7)
0.0374 (9)
0.0366 (9)
0.0364 (8)
-0.0048 (7)
-0.0037 (7)
-0.0101 (7)
0.0435 (10)
0.0435 (9)
0.0339 (8)
-0.0133 (8)
-0.0071 (7)
-0.0069 (7)
0.0447 (10)
0.0454 (10)
0.0301 (8)
-0.0108 (8)
-0.0043 (7)
-0.0107 (7)
0.0445 (11)
0.0833 (15)
0.0718 (13)
-0.0175 (11)
0.0027 (10)
-0.0456 (12)
0.0604 (14)
0.0917 (17)
0.0944 (17)
-0.0149 (13)
0.0037 (12)
-0.0661 (14)
0.0756 (15)
0.0627 (13)
0.0626 (12)
-0.0189 (11)
-0.0156 (11)
-0.0335 (10)
0.0565 (12)
0.0600 (12)
0.0558 (11)
-0.0145 (10)
-0.0243 (10)
-0.0136 (9)
0.0448 (10)
0.0504 (11)
0.0451 (9)
-0.0045 (8)
-0.0149 (8)
-0.0130 (8)
0.0511 (11)
0.0321 (8)
0.0381 (8)
-0.0064 (7)
-0.0169 (8)
-0.0055 (7)
0.0700 (14)
0.0553 (12)
0.0475 (10)
-0.0040 (10)
-0.0224 (10)
-0.0192 (9)
0.0606 (14)
0.0721 (14)
-0.0011 (14)
-0.0513 (15)
-0.0295 (11)
0.0535 (13)
0.0912 (17)
-0.0260 (14)
-0.0699 (17)
-0.0037 (12)
0.0741 (15)
0.0735 (15)
0.0764 (15)
-0.0347 (12)
-0.0385 (13)
0.0060 (12)
0.0587 (13)
0.0617 (12)
0.0526 (11)
-0.0207 (10)
-0.0174 (10)
-0.0107 (9)
0.0414 (9)
0.0313 (8)
0.0395 (8)
-0.0102 (7)
-0.0120 (7)
-0.0074 (7)
0.0485 (11)
0.0342 (9)
0.0546 (10)
-0.0083 (8)
-0.0073 (9)
-0.0087 (8)
0.0456 (11)
0.0436 (11)
0.0806 (14)
-0.0014 (9)
-0.0146 (10)
-0.0195 (10)
0.0573 (13)
0.0317 (10)
0.0896 (15)
-0.0016 (9)
-0.0389 (12)
-0.0045 (10)
0.0750 (15)
0.0423 (11)
0.0630 (12)
-0.0126 (10)
-0.0296 (11)
0.0096 (9)
0.0589 (12)
0.0414 (10)
0.0442 (9)
-0.0119 (9)
-0.0133 (9)
-0.0013 (8)
[TableWrap ID: d1e2562]
1.2181 (18)
1.4110 (17)
1.4781 (19)
1.4675 (19)
C11--O2--H1O2
104.9 (13)
C21--C18--C19
125.49 (15)
C20--N1--C11
102.48 (12)
C17--C18--C19
118.04 (12)
C20--N1--C19
108.12 (12)
N1--C19--C18
115.25 (13)
C11--N1--C19
115.60 (12)
N1--C19--H19A
C16--N2--C13
109.96 (12)
C18--C19--H19A
C16--N2--H1N2
111.2 (13)
N1--C19--H19B
C13--N2--H1N2
113.2 (13)
C18--C19--H19B
C2--C1--C10
119.20 (15)
H19A--C19--H19B
C2--C1--C16
131.77 (15)
N1--C20--C15
104.08 (12)
C10--C1--C16
108.91 (13)
N1--C20--H20A
C1--C2--C3
118.44 (17)
C15--C20--H20A
C1--C2--H2A
N1--C20--H20B
C3--C2--H2A
C15--C20--H20B
C4--C3--C2
122.67 (18)
H20A--C20--H20B
C4--C3--H3A
C18--C21--C22
129.62 (16)
C2--C3--H3A
C18--C21--H21A
C3--C4--C5
120.48 (16)
C22--C21--H21A
C3--C4--H4A
C27--C22--C23
117.87 (16)
C5--C4--H4A
C27--C22--C21
123.22 (15)
C10--C5--C6
115.95 (17)
C23--C22--C21
118.81 (16)
C10--C5--C4
116.03 (16)
C24--C23--C22
120.89 (19)
C6--C5--C4
127.95 (17)
C24--C23--H23A
C7--C6--C5
120.74 (17)
C22--C23--H23A
C7--C6--H6A
C25--C24--C23
119.03 (19)
C5--C6--H6A
C25--C24--H24A
C6--C7--C8
122.24 (18)
C23--C24--H24A
C6--C7--H7A
F1--C25--C26
C8--C7--H7A
F1--C25--C24
118.54 (19)
C9--C8--C7
118.34 (18)
C26--C25--C24
122.37 (18)
C9--C8--H8A
C25--C26--C27
118.26 (18)
C7--C8--H8A
C25--C26--H26A
C8--C9--C10
119.39 (16)
C27--C26--H26A
C8--C9--C11
132.10 (16)
C26--C27--C22
121.57 (17)
C10--C9--C11
108.41 (13)
C26--C27--H27A
C9--C10--C5
123.22 (16)
C22--C27--H27A
C9--C10--C1
113.65 (14)
C33--C28--C29
118.09 (17)
C5--C10--C1
123.03 (16)
C33--C28--C13
122.14 (15)
O2--C11--N1
107.74 (12)
C29--C28--C13
119.71 (17)
O2--C11--C9
112.93 (12)
C28--C29--C30
N1--C11--C9
115.59 (12)
C28--C29--H29A
O2--C11--C16
109.11 (12)
C30--C29--H29A
N1--C11--C16
106.18 (11)
C31--C30--C29
C9--C11--C16
104.93 (12)
C31--C30--H30A
N2--C13--C28
113.74 (14)
C29--C30--H30A
N2--C13--C14
104.58 (11)
C30--C31--C32
C28--C13--C14
114.42 (13)
C30--C31--H31A
N2--C13--H13A
C32--C31--H31A
C28--C13--H13A
C31--C32--C33
C14--C13--H13A
C31--C32--H32A
C34--C14--C15
117.75 (13)
C33--C32--H32A
C34--C14--C13
114.81 (12)
C28--C33--C32
120.91 (19)
C15--C14--C13
102.44 (11)
C28--C33--H33A
C34--C14--H14A
C32--C33--H33A
C15--C14--H14A
C35--C34--C39
117.66 (16)
C13--C14--H14A
C35--C34--C14
122.94 (14)
C17--C15--C14
116.38 (12)
C39--C34--C14
119.31 (15)
C17--C15--C20
106.73 (12)
C36--C35--C34
121.48 (17)
C14--C15--C20
117.62 (12)
C36--C35--H35A
C17--C15--C16
108.69 (12)
C34--C35--H35A
C14--C15--C16
104.15 (12)
C37--C36--C35
118.36 (19)
C20--C15--C16
101.98 (12)
C37--C36--H36A
N2--C16--C1
112.71 (13)
C35--C36--H36A
N2--C16--C15
105.47 (12)
C38--C37--C36
122.46 (17)
C1--C16--C15
119.60 (12)
C38--C37--F2
118.92 (19)
N2--C16--C11
112.65 (12)
C36--C37--F2
C1--C16--C11
103.30 (12)
C37--C38--C39
118.78 (18)
C15--C16--C11
102.82 (12)
C37--C38--H38A
O1--C17--C18
122.52 (13)
C39--C38--H38A
O1--C17--C15
122.42 (14)
C38--C39--C34
121.21 (18)
C18--C17--C15
115.02 (13)
C38--C39--H39A
C21--C18--C17
116.22 (14)
C34--C39--H39A
C10--C1--C2--C3
N1--C11--C16--N2
-124.04 (13)
C16--C1--C2--C3
-176.77 (16)
C9--C11--C16--N2
113.09 (14)
C1--C2--C3--C4
O2--C11--C16--C1
-130.08 (13)
C2--C3--C4--C5
N1--C11--C16--C1
114.06 (12)
C3--C4--C5--C10
C9--C11--C16--C1
-8.81 (14)
C3--C4--C5--C6
174.06 (18)
O2--C11--C16--C15
104.87 (13)
C10--C5--C6--C7
N1--C11--C16--C15
-11.00 (14)
C4--C5--C6--C7
-177.53 (18)
C9--C11--C16--C15
-133.86 (12)
C5--C6--C7--C8
C14--C15--C17--O1
C6--C7--C8--C9
C20--C15--C17--O1
-135.86 (16)
C7--C8--C9--C10
C16--C15--C17--O1
114.85 (17)
C7--C8--C9--C11
176.86 (17)
C14--C15--C17--C18
179.67 (13)
C8--C9--C10--C5
C20--C15--C17--C18
46.08 (17)
C11--C9--C10--C5
179.68 (14)
C16--C15--C17--C18
-63.21 (17)
C8--C9--C10--C1
173.13 (14)
O1--C17--C18--C21
C11--C9--C10--C1
-3.69 (18)
C15--C17--C18--C21
153.42 (15)
C6--C5--C10--C9
O1--C17--C18--C19
160.88 (15)
C4--C5--C10--C9
-179.46 (15)
C15--C17--C18--C19
C6--C5--C10--C1
-172.97 (15)
C20--N1--C19--C18
-47.68 (17)
C4--C5--C10--C1
C11--N1--C19--C18
66.45 (17)
C2--C1--C10--C9
-178.85 (14)
C21--C18--C19--N1
-153.25 (16)
C16--C1--C10--C9
-2.45 (18)
C17--C18--C19--N1
C2--C1--C10--C5
C11--N1--C20--C15
-48.50 (13)
C16--C1--C10--C5
174.19 (14)
C19--N1--C20--C15
74.05 (15)
C20--N1--C11--O2
-80.31 (13)
C17--C15--C20--N1
-73.35 (14)
C19--N1--C11--O2
162.36 (12)
C14--C15--C20--N1
153.74 (12)
C20--N1--C11--C9
152.34 (13)
C16--C15--C20--N1
40.60 (14)
C19--N1--C11--C9
35.01 (18)
C17--C18--C21--C22
179.54 (16)
C20--N1--C11--C16
36.48 (13)
C19--C18--C21--C22
C19--N1--C11--C16
-80.86 (14)
C18--C21--C22--C27
C8--C9--C11--O2
C18--C21--C22--C23
C10--C9--C11--O2
126.53 (14)
C27--C22--C23--C24
C8--C9--C11--N1
C21--C22--C23--C24
C10--C9--C11--N1
-108.77 (15)
C22--C23--C24--C25
C8--C9--C11--C16
-168.46 (17)
C23--C24--C25--F1
-179.9 (2)
C10--C9--C11--C16
C23--C24--C25--C26
C16--N2--C13--C28
148.04 (13)
F1--C25--C26--C27
-179.51 (18)
C16--N2--C13--C14
22.51 (17)
C24--C25--C26--C27
N2--C13--C14--C34
-164.10 (13)
C25--C26--C27--C22
C28--C13--C14--C34
70.80 (18)
C23--C22--C27--C26
N2--C13--C14--C15
-35.25 (16)
C21--C22--C27--C26
-176.57 (16)
C28--C13--C14--C15
-160.35 (13)
N2--C13--C28--C33
C34--C14--C15--C17
-78.91 (17)
C14--C13--C28--C33
C13--C14--C15--C17
154.11 (13)
N2--C13--C28--C29
113.44 (17)
C34--C14--C15--C20
49.57 (18)
C14--C13--C28--C29
-126.44 (16)
C13--C14--C15--C20
-77.41 (16)
C33--C28--C29--C30
C34--C14--C15--C16
161.50 (12)
C13--C28--C29--C30
175.42 (17)
C13--C14--C15--C16
34.52 (14)
C28--C29--C30--C31
C13--N2--C16--C1
-132.84 (14)
C29--C30--C31--C32
C13--N2--C16--C15
-0.66 (16)
C30--C31--C32--C33
C13--N2--C16--C11
110.74 (14)
C29--C28--C33--C32
C2--C1--C16--N2
C13--C28--C33--C32
-175.23 (17)
C10--C1--C16--N2
-114.87 (14)
C31--C32--C33--C28
C2--C1--C16--C15
C15--C14--C34--C35
-85.00 (19)
C10--C1--C16--C15
120.36 (14)
C13--C14--C34--C35
C2--C1--C16--C11
-177.22 (16)
C15--C14--C34--C39
98.43 (18)
C10--C1--C16--C11
C13--C14--C34--C39
-140.82 (16)
C17--C15--C16--N2
-146.38 (13)
C39--C34--C35--C36
C14--C15--C16--N2
-21.70 (15)
C14--C34--C35--C36
-175.49 (16)
C20--C15--C16--N2
101.13 (13)
C34--C35--C36--C37
C17--C15--C16--C1
-18.22 (19)
C35--C36--C37--C38
C14--C15--C16--C1
106.46 (15)
C35--C36--C37--F2
176.64 (16)
C20--C15--C16--C1
-130.71 (14)
C36--C37--C38--C39
C17--C15--C16--C11
95.40 (13)
F2--C37--C38--C39
-177.05 (17)
C14--C15--C16--C11
-139.92 (11)
C37--C38--C39--C34
C20--C15--C16--C11
-17.09 (13)
C35--C34--C39--C38
O2--C11--C16--N2
-8.18 (18)
C14--C34--C39--C38
175.19 (16)
[TableWrap ID: d1e4346]
Cg5, Cg6, Cg7 and Cg9 are the centroids of the
C1-C5/C10, C5-C10, C22-C27 and C34-C39 rings, respectively.
[TableWrap ID: d1e4350]
O2--H1O2???N2
129.6 (17)
C13--H13A???O2i
C20--H20B???O2i
C23--H23A???O1ii
C35--H35A???O2i
C30--H30A???Cg5iii
C31--H31A???Cg6iii
C38--H38A???Cg7iv
C7--H7A???Cg9v
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