Information card for entry 2203954

Structure parameters

• Chemical name: (1RS,2RS,6SR,8SR)-2-Methyl-8-(phenylsulfonyl)bicyclo[4.2.0]octan-1-ol
• Formula: C15 H20 O3 S
• Calculated formula: C15 H20 O3 S
• SMILES: S(=O)(=O)([C@@H]1[C@@]2(O)[C@@H](CCC[C@H]2C1)C)c1ccccc1.S(=O)(=O)([C@H]1[C@]2(O)[C@H](CCC[C@@H]2C1)C)c1ccccc1
• Title of publication: (1<i>RS</i>,2<i>RS</i>,6<i>S</i><i>R</i>,8<i>S</i><i>R</i>)-2-Methyl-8-(phenylsulfonyl)bicyclo[4.2.0]octan-1-ol
• Authors of publication: Wendy A. Loughlin; Michelle A. McCleary; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1151 - o1153
• a: 12.328 ± 0.006 Å
• b: 10.362 ± 0.004 Å
• c: 12.149 ± 0.002 Å
• α: 90°
• β: 99.6 ± 0.03°
• γ: 90°
• Cell volume: 1530.2 ± 1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.156
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes