Information card for entry 2017840

Structure parameters

• Chemical name: (2<i>S</i>,4<i>R</i>)-8-Chloro-9-methyl-2-<i>exo</i>-(1-naphthyl)-2,3,4,5- tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C21 H18 Cl N O
• Calculated formula: C21 H18 Cl N O
• SMILES: N12[C@@H](C[C@@H](Cc3ccc(Cl)c(C)c13)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: 7.4394 ± 0.0007 Å
• b: 14.498 ± 0.003 Å
• c: 15.136 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1632.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0904
• 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