Information card for entry 2017600

Structure parameters

• Chemical name: 2-exo-(4-chlorophenyl)-2,3,4,5-tetrahydro-1<i>H</i>- 1,4-epoxy-1-benzazepine
• Formula: C16 H14 Cl N O
• Calculated formula: C16 H14 Cl N O
• SMILES: Clc1ccc(cc1)[C@@H]1C[C@@H]2ON1c1ccccc1C2.Clc1ccc(cc1)[C@H]1C[C@H]2ON1c1ccccc1C2
• Title of publication: Five 2-aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: isolated molecules and hydrogen-bonded chains and sheets
• Authors of publication: Gómez, Sandra L.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o233 - o240
• a: 8.2405 ± 0.0014 Å
• b: 11.5432 ± 0.0016 Å
• c: 27.442 ± 0.002 Å
• α: 90°
• β: 101.03 ± 0.013°
• γ: 90°
• Cell volume: 2562.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes