Information card for entry 2008399

Structure parameters

• Chemical name: toluene-4-sulfonic acid 2-isopropyl-5-methyl-cyclohexyl ester
• Formula: C17 H26 O3 S
• Calculated formula: C17 H26 O3 S
• SMILES: S(=O)(=O)(O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1)c1ccc(C)cc1
• Title of publication: (‒)-3-<i>p</i>-Menthyl tosylate
• Authors of publication: Degen, Alexander; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: IUC9900024
• a: 5.842 ± 0.002 Å
• b: 16.593 ± 0.005 Å
• c: 17.561 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1702.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.039
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes