Information card for entry 2217847

Structure parameters

• Chemical name: <i>cis</i>-4-(Tosyloxymethyl)cyclohexanecarboxylic acid
• Formula: C15 H20 O5 S
• Calculated formula: C15 H20 O5 S
• SMILES: S(=O)(=O)(OC[C@H]1CC[C@H](CC1)C(=O)O)c1ccc(cc1)C
• Title of publication: <i>cis</i>-4-(Tosyloxymethyl)cyclohexanecarboxylic acid
• Authors of publication: Jiang, De-Hong; Mao, Zhi-Hua; Zheng, Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o598
• a: 12.545 ± 0.004 Å
• b: 10.085 ± 0.003 Å
• c: 12.654 ± 0.006 Å
• α: 90°
• β: 98.05 ± 0.03°
• γ: 90°
• Cell volume: 1585.2 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.13
• 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: No
• Has Fobs: Yes