Information card for entry 2209121

Structure parameters

• Chemical name: 4-tert-butylphenyl 4-methylbenzenesulfonate
• Formula: C17 H20 O3 S
• Calculated formula: C17 H20 O3 S
• SMILES: S(=O)(=O)(Oc1ccc(cc1)C(C)(C)C)c1ccc(cc1)C
• Title of publication: 4-<i>tert</i>-Butylphenyl 4-methylbenzenesulfonate
• Authors of publication: Si-Qian wang; Zhen-Feng Zhang; Gui-Rong Qu; Ying-Yan Jiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2193 - o2194
• a: 11.557 ± 0.002 Å
• b: 12.611 ± 0.003 Å
• c: 11.858 ± 0.002 Å
• α: 90°
• β: 105.8 ± 0.03°
• γ: 90°
• Cell volume: 1663 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes