Information card for entry 2007592

Structure parameters

• Formula: C27 H24 Cl2 N4 O2 S
• Calculated formula: C27 H24 Cl2 N4 O2 S
• SMILES: Clc1cc2C3(N(N=C(N3C=C(SC)N(c2cc1)C)C(=O)OCC)c1ccc(Cl)cc1)c1ccccc1
• Title of publication: Some 1,3-Dipolar Adducts from Benzodiazepine. II. Condensation of Nitrilimines with [1,4]Benzodiazepine and [1,4]Benzodiazepin-2-one
• Authors of publication: Benelbaghdadi, Rachida; Benharref, Ahmed; Hasnaoui, Aïssa; Lavergne, Jean-Pierre; Giorgi, Michel; Pierrot, Marcel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1343 - 1345
• a: 8.11 ± 0.001 Å
• b: 10.045 ± 0.002 Å
• c: 30.67 ± 0.003 Å
• α: 90°
• β: 90.8 ± 0.3°
• γ: 90°
• Cell volume: 2498.3 ± 0.7 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 1.655
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo_Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes