Information card for entry 2017837

Structure parameters

• Chemical name: (2<i>S</i>*,4<i>R</i>*)-2-<i>exo</i>-(1-Naphthyl)-2,3,4,5-tetrahydro- 1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C20 H17 N O
• Calculated formula: C20 H17 N O
• SMILES: c1ccc2c(c1)C[C@H]1ON2[C@@H](C1)c1cccc2c1cccc2
• 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: 8.974 ± 0.004 Å
• b: 7.1817 ± 0.0008 Å
• c: 22.718 ± 0.009 Å
• α: 90°
• β: 95.39 ± 0.03°
• γ: 90°
• Cell volume: 1457.7 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes