Information card for entry 2234752

Structure parameters

• Chemical name: Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate
• Formula: C20 H22 N2 O3
• Calculated formula: C20 H22 N2 O3
• SMILES: O(CC)C(=O)[C@@H]1NC(=O)C[C@H](N[C@H]1c1ccccc1)c1ccccc1.O(CC)C(=O)[C@H]1NC(=O)C[C@@H](N[C@@H]1c1ccccc1)c1ccccc1
• Title of publication: Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate
• 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: 5
• Pages of publication: o1525 - o1526
• a: 9.5352 ± 0.0003 Å
• b: 14.8809 ± 0.0004 Å
• c: 15.08 ± 0.0004 Å
• α: 61.65 ± 0.001°
• β: 82.153 ± 0.002°
• γ: 71.344 ± 0.002°
• Cell volume: 1783.86 ± 0.09 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: 0.0867
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes