Information card for entry 2019671

Structure parameters

• Chemical name: (1<i>RS</i>,2<i>SR</i>,3<i>SR</i>,4<i>RS</i>,5<i>RS</i>)-3,5-Bis(4-fluorophenyl)-2,4-bis(pyridine-2-carbonyl)1-(pyridin-2-yl)cyclohexanol
• Formula: C35 H27 F2 N3 O3
• Calculated formula: C35 H27 F2 N3 O3
• SMILES: [C@@]1(O)([C@H]([C@@H]([C@@H]([C@@H](C1)c1ccc(F)cc1)C(=O)c1ncccc1)c1ccc(F)cc1)C(=O)c1ncccc1)c1ncccc1.[C@]1(O)([C@@H]([C@H]([C@H]([C@H](C1)c1ccc(F)cc1)C(=O)c1ncccc1)c1ccc(F)cc1)C(=O)c1ncccc1)c1ncccc1
• Title of publication: Three closely-related cyclohexanols (C~35~H~27~<i>X</i>~2~N~3~O~3~; <i>X</i> = F, Cl or Br): similar molecular structures but different crystal structures
• Authors of publication: Samshuddin, Seranthimata; Jasinski, Jerry P.; Butcher, Ray J.; Neuhardt, Elizabeth A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 953 - 959
• a: 21.8864 ± 0.0009 Å
• b: 11.2268 ± 0.0004 Å
• c: 24.267 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5962.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes