Information card for entry 2203501

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O([C@]1([C@@H](O)C(=C)C[C@@](O)(C1)C)c1ccccc1)C.O([C@@]1([C@H](O)C(=C)C[C@](O)(C1)C)c1ccccc1)C
• Title of publication: (1<i>RS</i>,3<i>SR</i>,4<i>SR</i>)-3-Methoxy-1-methyl-5-methylene-3-phenyl-1,4-cyclohexanediol
• Authors of publication: Ángel Aguirre-Pérez; Ivan Pérez-Sánchez; Santiago García-Granda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o658 - o659
• a: 10.391 ± 0.001 Å
• b: 12.553 ± 0.002 Å
• c: 11.773 ± 0.001 Å
• α: 90°
• β: 118.961 ± 0.01°
• γ: 90°
• Cell volume: 1343.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes