Information card for entry 2008859

Structure parameters

• Chemical name: 1-acetyltetrahydro-4-methyl-2,4-diphenyl-5H-1,5-benzodiazepine
• Formula: C24 H24 N2 O
• Calculated formula: C24 H24 N2 O
• SMILES: O=C(N1[C@H](C[C@](Nc2ccccc12)(c1ccccc1)C)c1ccccc1)C.O=C(N1[C@@H](C[C@@](Nc2ccccc12)(c1ccccc1)C)c1ccccc1)C
• Title of publication: 1-Acetyl-1,2,3,4-tetrahydro-4-methyl-2,4-diphenyl-5<i>H</i>-1,5-benzodiazepine
• Authors of publication: Laavanya, P.; Panchanatheswaran, K.; Venkatraj, M.; Jeyaraman, R.; Marshall, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1355 - 1357
• a: 20.999 ± 0.001 Å
• b: 14.397 ± 0.0005 Å
• c: 12.648 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3823.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes