Information card for entry 2224216

Structure parameters

• Chemical name: 6-Methyl-2,7-diphenyl-1,4-diazepan-5-one
• Formula: C18 H20 N2 O
• Calculated formula: C18 H20 N2 O
• SMILES: c1(ccccc1)[C@@H]1CC(=O)N[C@H]([C@H](c2ccccc2)N1)C.c1(ccccc1)[C@H]1CC(=O)N[C@@H]([C@@H](c2ccccc2)N1)C
• Title of publication: 6-Methyl-2,7-diphenyl-1,4-diazepan-5-one
• Authors of publication: Kumar, S. Sathish; Kavitha, Helen P.; Vennila, Jasmine P.; Chakkaravarthi, G.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3211
• a: 10.8621 ± 0.0003 Å
• b: 21.321 ± 0.0007 Å
• c: 13.389 ± 0.0004 Å
• α: 90°
• β: 91.167 ± 0.002°
• γ: 90°
• Cell volume: 3100.13 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes