Information card for entry 2012080

Structure parameters

• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: O([C@H]1C=C[C@H](OCc2ccccc2)[C@H](O)[C@H]1O)Cc1ccccc1
• Title of publication: The lack of <i>C</i>2 molecular symmetry in (1<i>R</i>,2<i>R</i>,3<i>S</i>,6<i>S</i>)-3,6-dibenzyloxycyclohex-4-ene-1,2-diol
• Authors of publication: Clark, Robert W.; Guzei, Ilia A.; Ivanov, Sergei A.; Burke, Steven D.; Lambert, William T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 844 - 845
• a: 8.5979 ± 0.0009 Å
• b: 10.109 ± 0.001 Å
• c: 18.9828 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1649.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes