Information card for entry 2019964

Structure parameters

• Common name: 2,4-Dibenzoyl-3,5-bis(2-methoxyphenyl)-1-phenylcyclohexanol
• Chemical name: (4-Hydroxy-2,6-bis(2-methoxyphenyl)-4-phenylcyclohexane-1,3-diyl)bis(phenylmethanone)
• Formula: C40 H36 O5
• Calculated formula: C40 H36 O5
• SMILES: O[C@]1([C@H]([C@@H]([C@H]([C@@H](C1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1.O[C@@]1([C@@H]([C@H]([C@@H]([C@H](C1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1
• Title of publication: A structural study of (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform hemisolvate and (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1-phenyl-3,5-bis(2-methoxyphenyl)cyclohexan-1-ol
• Authors of publication: Minyaev, Mikhail E.; Roitershtein, Dmitrii M.; Nifant'ev, Ilya E.; Ananyev, Ivan V.; Minyaeva, Tatyana V.; Mikhaylyev, Timofey A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• a: 13.653 ± 0.0003 Å
• b: 12.0003 ± 0.0002 Å
• c: 19.1982 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3145.43 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes