Information card for entry 2215833

Structure parameters

• Common name: benzodiazepine
• Chemical name: 2,4,4-Trimethyl-N-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxamide
• Formula: C19 H23 N3 O
• Calculated formula: C19 H23 N3 O
• SMILES: O=C(N1C(CC(Nc2ccccc12)(C)C)C)Nc1ccccc1
• Title of publication: 2,4,4-Trimethyl-<i>N</i>-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine-1-carboxamide
• Authors of publication: Thiruvalluvar, A; Ponnuswamy, S
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4264 - o4264
• a: 6.601 ± 0.0001 Å
• b: 13.8353 ± 0.0002 Å
• c: 37.7572 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3448.24 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes