Information card for entry 2234355

Structure parameters

• Chemical name: Ethyl 2-(7-oxo-3,5-diphenyl-1,4-diazepan-2-yl)acetate
• Formula: C21 H24 N2 O3
• Calculated formula: C21 H24 N2 O3
• SMILES: CCOC(=O)C[C@H]1NC(=O)C[C@@H](N[C@@H]1c1ccccc1)c1ccccc1.CCOC(=O)C[C@@H]1NC(=O)C[C@H](N[C@H]1c1ccccc1)c1ccccc1
• Title of publication: Ethyl 2-(7-oxo-3,5-diphenyl-1,4-diazepan-2-yl)acetate
• Authors of publication: Jagadeesan, G.; Sethusankar, K.; Selvakumar, P.; Thennarasu, S.; Mandal, A. B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1034
• a: 10.3721 ± 0.0019 Å
• b: 20.666 ± 0.004 Å
• c: 9.1954 ± 0.0018 Å
• α: 90°
• β: 104.365 ± 0.005°
• γ: 90°
• Cell volume: 1909.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes