Information card for entry 2020474

Structure parameters

• Chemical name: (2<i>SR</i>,4<i>RS</i>)-6,9-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: N12O[C@@H](C[C@H]1c1cccc3ccccc13)Cc1ccc(c(C)c21)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: 7.5541 ± 0.0003 Å
• b: 14.7914 ± 0.0005 Å
• c: 15.4049 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1721.28 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes