Information card for entry 2016815

Structure parameters

• Common name: (1RS,2SR,3RS,5SR)-2-Benzoyl-4,4-dicyano-1,3,5-triphenylcyclohexanol
• Chemical name: (2RS,3SR,4RS,6SR)-3-Benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1- dicarbonitrile
• Formula: C33 H26 N2 O2
• Calculated formula: C33 H26 N2 O2
• SMILES: O[C@]1([C@H]([C@@H](C([C@@H](C1)c1ccccc1)(C#N)C#N)c1ccccc1)C(=O)c1ccccc1)c1ccccc1.O[C@@]1([C@@H]([C@H](C([C@H](C1)c1ccccc1)(C#N)C#N)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
• Title of publication: (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,5<i>SR</i>)-2-Benzoyl-4,4-dicyano-1,3,5-triphenylcyclohexanol at 120K: complex sheets built from C—H···O and C—H···N hydrogen bonds
• Authors of publication: Rodríguez, Ricuarte; Nogueras, Manuel; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o578 - o582
• a: 10.9251 ± 0.0018 Å
• b: 11.777 ± 0.003 Å
• c: 11.9438 ± 0.0012 Å
• α: 90.417 ± 0.013°
• β: 112.616 ± 0.009°
• γ: 112.75 ± 0.014°
• Cell volume: 1286.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes