Information card for entry 2217830

Structure parameters

• 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 ų
• 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