Information card for entry 2020478

Structure parameters

• Chemical name: 7-Fluoro-<i>cis</i>-2-[(<i>E</i>)-pent-1-enyl]-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol
• Formula: C15 H20 F N O
• Calculated formula: C15 H20 F N O
• 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: 49.395 ± 0.002 Å
• b: 49.395 ± 0.002 Å
• c: 11.1802 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23623.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes