Information card for entry 2223688

Structure parameters

• Chemical name: <i>t</i>-3-Ethyl-<i>r</i>-2,<i>c</i>-7-bis(4-methoxyphenyl)-1,4-diazepan-5-one
• Formula: C21 H26 N2 O3
• Calculated formula: C21 H26 N2 O3
• SMILES: COc1ccc(cc1)[C@H]1CC(=O)N[C@@H]([C@H](N1)c1ccc(cc1)OC)CC.COc1ccc(cc1)[C@@H]1CC(=O)N[C@H]([C@@H](N1)c1ccc(cc1)OC)CC
• Title of publication: <i>t</i>-3-Ethyl-<i>r</i>-2,<i>c</i>-7-bis(4-methoxyphenyl)-1,4-diazepan-5-one
• Authors of publication: Ravichandran, K.; Ramesh, P.; Sethuvasan, S.; Ponnuswamy, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2885 - o2886
• a: 10.519 ± 0.0003 Å
• b: 13.348 ± 0.0004 Å
• c: 15.0472 ± 0.0004 Å
• α: 102.118 ± 0.002°
• β: 93.662 ± 0.002°
• γ: 110.287 ± 0.002°
• Cell volume: 1915.89 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes