Information card for entry 2019963

Structure parameters

• Common name: 2,4-Bibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform semisolvate
• Chemical name: (4-Hydroxy-2,4,6-triphenylcyclohexane-1,3-diyl)bis(phenylmethanone) chloroform hemisolvate
• Formula: C38.5 H32.5 Cl1.5 O3
• Calculated formula: C38.5 H32.5 Cl1.5 O3
• SMILES: ClC(Cl)Cl.O[C@@]1([C@@H]([C@H]([C@@H]([C@H](C1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1.O[C@]1([C@H]([C@@H]([C@H]([C@@H](C1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1)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: 12.3059 ± 0.0007 Å
• b: 12.3943 ± 0.0007 Å
• c: 20.45 ± 0.0012 Å
• α: 94.385 ± 0.001°
• β: 97.292 ± 0.001°
• γ: 101.074 ± 0.001°
• Cell volume: 3019.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes