Information card for entry 2017280

Structure parameters

• Chemical name: (2<i>SR</i>,4<i>RS</i>)-7-methyl-2-<i>exo</i>-(4-methylphenyl)- 2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C18 H19 N O
• Calculated formula: C18 H19 N O
• SMILES: N12[C@@H](C[C@@H](Cc3cc(ccc13)C)O2)c1ccc(cc1)C.N12[C@H](C[C@H](Cc3cc(ccc13)C)O2)c1ccc(cc1)C
• Title of publication: Four differently substituted 2-aryl-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepines: hydrogen-bonded structures in one, two and three dimensions
• Authors of publication: Gómez, Sandra L.; Sanabria, Carlos M.; Palma, Alirio; Bahsas, Ali; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o465 - o469
• a: 9.7687 ± 0.0009 Å
• b: 10.3022 ± 0.0017 Å
• c: 14.239 ± 0.002 Å
• α: 90°
• β: 108.222 ± 0.01°
• γ: 90°
• Cell volume: 1361.1 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes