Information card for entry 2017601

Structure parameters

• Chemical name: 2-exo-(3-methylphenyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4- epoxy-1-benzazepine
• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: Cc1cccc(c1)[C@@H]1C[C@@H]2ON1c1ccccc1C2.Cc1cccc(c1)[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: 10.9966 ± 0.0017 Å
• b: 23.691 ± 0.01 Å
• c: 10.6323 ± 0.0008 Å
• α: 90°
• β: 111.661 ± 0.008°
• γ: 90°
• Cell volume: 2574.3 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes