Information card for entry 2016770

Structure parameters

• Chemical name: (2SR,4RS)-7-chloro-2-<i>exo</i>-(4-chlorophenyl)-2,3,4,5-tetrahydro- 1H-1,4-epoxy-1-benzazepine
• Formula: C16 H13 Cl2 N O
• Calculated formula: C16 H13 Cl2 N O
• SMILES: Clc1cc2C[C@H]3ON([C@@H](C3)c3ccc(Cl)cc3)c2cc1.Clc1cc2C[C@@H]3ON([C@H](C3)c3ccc(Cl)cc3)c2cc1
• Title of publication: Three aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: hydrogen-bonded structures in two or three dimensions
• Authors of publication: Gómez, Sandra L.; Raysth, Walter; Palma, Alirio; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o519 - o523
• a: 11.9348 ± 0.0011 Å
• b: 21.617 ± 0.002 Å
• c: 5.3024 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1368 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0917
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes