Information card for entry 2215600

Structure parameters

• Chemical name: 2-[(4-Bromophenyl)(4-fluorophenylamino)methyl]cyclohexanone
• Formula: C19 H19 Br F N O
• Calculated formula: C19 H19 Br F N O
• SMILES: Brc1ccc([C@@H](Nc2ccc(F)cc2)[C@@H]2C(=O)CCCC2)cc1.Brc1ccc([C@H](Nc2ccc(F)cc2)[C@H]2C(=O)CCCC2)cc1
• Title of publication: 2-[(4-Bromophenyl)(4-fluorophenylamino)methyl]cyclohexanone
• Authors of publication: Yuan, Guang-Xin; Sun, Jing-Bo; Zhang, Li-Hua; Lu, Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3960 - o3960
• a: 12.6501 ± 0.0014 Å
• b: 8.231 ± 0.0009 Å
• c: 17.0111 ± 0.0018 Å
• α: 90°
• β: 103.031 ± 0.002°
• γ: 90°
• Cell volume: 1725.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes