Information card for entry 2202077

Structure parameters

• Common name: 1-chloroacetyl-2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine
• Chemical name: 2-chloro-1-(2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepin-1-yl)-1-ethanone
• Formula: C23 H19 Cl N2 O
• Calculated formula: C23 H19 Cl N2 O
• SMILES: ClCC(=O)N1C(CC(=Nc2c1cccc2)c1ccccc1)c1ccccc1
• Title of publication: 1-Chloroacetyl-2,4-diphenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine
• Authors of publication: Low, John Nicolson; Cobo, Justo; Insuasty, Braulio; Insuasty, Henry; Díaz, Emilso; Escobar, Henry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o603 - o605
• a: 31.7081 ± 0.0008 Å
• b: 7.8174 ± 0.0002 Å
• c: 15.4208 ± 0.0005 Å
• α: 90°
• β: 104.344 ± 0.001°
• γ: 90°
• Cell volume: 3703.27 ± 0.18 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes