Information card for entry 2017599

Structure parameters

• Chemical name: 2-exo-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: c1ccc(cc1)[C@@H]1C[C@@H]2ON1c1ccccc1C2.c1ccc(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: 10.7475 ± 0.0007 Å
• b: 10.7842 ± 0.0012 Å
• c: 20.5812 ± 0.0019 Å
• α: 90°
• β: 91.688 ± 0.007°
• γ: 90°
• Cell volume: 2384.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes