Information card for entry 2020476

Structure parameters

• Chemical name: 7-Fluoro-<i>cis</i>-2-[(<i>E</i>)-styryl]-2,3,4,5-tetrahydro-1<i>H</i>-1-\ benzazepin-4-ol
• Formula: C18 H18 F N O
• Calculated formula: C18 H18 F N O
• SMILES: O[C@H]1C[C@H](Nc2ccc(F)cc2C1)/C=C/c1ccccc1.O[C@@H]1C[C@@H](Nc2ccc(F)cc2C1)/C=C/c1ccccc1
• 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: 7.5932 ± 0.0003 Å
• b: 7.5859 ± 0.0004 Å
• c: 51.01 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2938.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes