Information card for entry 2216833
Chemical name |
(S)-2,3,5,10,11,11a-Hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-dione |
Formula |
C12 H12 N2 O2 |
Calculated formula |
C12 H12 N2 O2 |
SMILES |
C1(=O)CC[C@H]2C(=O)Nc3ccccc3CN12 |
Title of publication |
(<i>S</i>)-2,3,5,10,11,11a-Hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-3,11-dione |
Authors of publication |
Mao-Sheng Cheng; Chao Ma; Jing-Hong Liu; Yu Sha; Qing-He Wang |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
12 |
Pages of publication |
o4605 - o4605 |
a |
16.28 ± 0.002 Å |
b |
6.2848 ± 0.0009 Å |
c |
11.1016 ± 0.0015 Å |
α |
90° |
β |
112.81 ± 0.002° |
γ |
90° |
Cell volume |
1047 ± 0.2 Å3 |
Cell temperature |
187 ± 2 K |
Ambient diffraction temperature |
187 ± 2 K |
Number of distinct elements |
4 |
Space group number |
5 |
Hermann-Mauguin space group symbol |
C 1 2 1 |
Hall space group symbol |
C 2y |
Residual factor for all reflections |
0.0368 |
Residual factor for significantly intense reflections |
0.0355 |
Weighted residual factors for significantly intense reflections |
0.0917 |
Weighted residual factors for all reflections included in the refinement |
0.0929 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.171 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2216833.html