Information card for entry 2217830
Chemical name |
7-Chloro-11a-phenyl-2,3,5,10,11,11a-hexahydro-1H- pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione |
Formula |
C18 H15 Cl N2 O2 |
Calculated formula |
C18 H15 Cl N2 O2 |
SMILES |
C12(C(=O)Nc3ccc(cc3C(=O)N2CCC1)Cl)c1ccccc1 |
Title of publication |
7-Chloro-11a-phenyl-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dione |
Authors of publication |
Tamazyan, Rafael; Ayvazyan, Armen; Martirosyan, Ashot; Harutyunyan, Gohar; Martirosyan, Vahan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
3 |
Pages of publication |
o587 |
a |
8.9749 ± 0.0018 Å |
b |
9.2184 ± 0.0018 Å |
c |
9.912 ± 0.002 Å |
α |
86.9 ± 0.03° |
β |
71.35 ± 0.03° |
γ |
88.27 ± 0.03° |
Cell volume |
775.8 ± 0.3 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0746 |
Residual factor for significantly intense reflections |
0.0464 |
Weighted residual factors for significantly intense reflections |
0.1076 |
Weighted residual factors for all reflections included in the refinement |
0.1214 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.016 |
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/2217830.html