Information card for entry 2016771

Structure parameters

• Chemical name: (2<i>S</i>,4<i>R</i>)-7-chloro-2-<i>exo</i>-(2-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)c3ccccc3Cl)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: 7.4328 ± 0.0011 Å
• b: 12.3746 ± 0.0016 Å
• c: 14.9187 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1372.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1875
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes