Information card for entry 2017838

Structure parameters

• Chemical name: (2<i>SR</i>,4<i>RS</i>)-7-Methyl-2-<i>exo</i>-(1-naphthyl)-2,3,4,5-tetrahydro- 1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C21 H19 N O
• Calculated formula: C21 H19 N O
• SMILES: N12[C@@H](C[C@@H](Cc3cc(C)ccc13)O2)c1cccc2ccccc12.N12[C@H](C[C@H](Cc3cc(C)ccc13)O2)c1cccc2ccccc12
• Title of publication: Four 1-naphthyl-substituted tetrahydro-1,4-epoxy-1-benzazepines: hydrogen-bonded structures in one, two and three dimensions
• Authors of publication: Sanabria, Carlos M.; 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: 11
• Pages of publication: o540 - o546
• a: 10.776 ± 0.0013 Å
• b: 8.9612 ± 0.0011 Å
• c: 15.4241 ± 0.0015 Å
• α: 90°
• β: 96.799 ± 0.01°
• γ: 90°
• Cell volume: 1479 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes