Information card for entry 4031149

Structure parameters

• Chemical name: (+)-(2R,3R)-tetraphenylbutane-1,2,3,4-tetraol /2-methylcyclohexanone (1:1)
• Formula: C35 H38 O5
• Calculated formula: C35 H38 O5
• SMILES: OC([C@H](O)[C@@H](O)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=C1C(C)CCCC1
• Title of publication: Clathrates of TETROL: Further Aspects of the Selective Inclusion of Methylcyclohexanones in Their Energetically Unfavorable Axial Methyl Conformations.
• Authors of publication: Barton, Benita; Caira, Mino R.; Hosten, Eric C.; McCleland, Cedric W.; Weitz, Selwyn
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7184 - 7192
• a: 10.3843 ± 0.0003 Å
• b: 15.2193 ± 0.0003 Å
• c: 18.2734 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2887.96 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No