Information card for entry 2019673

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-bromophenyl)-2,4-bis(pyridine-2-carbonyl)-1-(pyridin-2-yl)cyclohexanol
• Formula: C35 H27 Br2 N3 O3
• Calculated formula: C35 H27 Br2 N3 O3
• SMILES: [C@@]1(O)([C@H]([C@@H]([C@@H]([C@@H](C1)c1ccc(Br)cc1)C(=O)c1ncccc1)c1ccc(Br)cc1)C(=O)c1ncccc1)c1ncccc1.[C@]1(O)([C@@H]([C@H]([C@H]([C@H](C1)c1ccc(Br)cc1)C(=O)c1ncccc1)c1ccc(Br)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: 9.5741 ± 0.0004 Å
• b: 10.7061 ± 0.0003 Å
• c: 15.9952 ± 0.0006 Å
• α: 92.863 ± 0.003°
• β: 97.443 ± 0.003°
• γ: 103.618 ± 0.003°
• Cell volume: 1574.5 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes