Information card for entry 2219250

Structure parameters

• Chemical name: <i>trans</i>-4-[(Phenylsulfonyloxy)methyl]cyclohexanecarboxylic acid
• Formula: C14 H18 O5 S
• Calculated formula: C14 H18 O5 S
• SMILES: S(=O)(=O)(OC[C@H]1CC[C@@H](CC1)C(=O)O)c1ccccc1
• Title of publication: <i>trans</i>-4-[(Phenylsulfonyloxy)methyl]cyclohexanecarboxylic acid
• Authors of publication: Liang, Yu-Feng; Qi, Qing-Rong; Zheng, Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1703
• a: 17.097 ± 0.005 Å
• b: 5.96 ± 0.003 Å
• c: 14.919 ± 0.004 Å
• α: 90°
• β: 107.09 ± 0.03°
• γ: 90°
• Cell volume: 1453.1 ± 1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• 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: 0.1465
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes