Information card for entry 2020473

Structure parameters

• Chemical name: (2<i>SR</i>,4<i>RS</i>)-6,8-Dimethyl-2-(naphthalen-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C22 H21 N O
• Calculated formula: C22 H21 N O
• SMILES: c1cccc2cccc(c12)[C@H]1N2O[C@@H](C1)Cc1c(cc(cc21)C)C.c1cccc2cccc(c12)[C@@H]1N2O[C@H](C1)Cc1c(cc(cc21)C)C
• Title of publication: Crystal structures of five new substituted tetrahydro-1-benzazepines with potential antiparasitic activity
• Authors of publication: Macías, Mario A.; Acosta, Lina M.; Sanabria, Carlos M.; Palma, Alirio; Roussel, Pascal; Gauthier, Gilles H.; Suescun, Leopoldo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 363 - 372
• a: 24.8049 ± 0.001 Å
• b: 10.7126 ± 0.0005 Å
• c: 12.1932 ± 0.0004 Å
• α: 90°
• β: 95.929 ± 0.001°
• γ: 90°
• Cell volume: 3222.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes