Information card for entry 2242402

Structure parameters

• Chemical name: 2-Isopropyl-4-methoxy-5-methylphenyl 4-methylbenzenesulfonate
• Formula: C18 H22 O4 S
• Calculated formula: C18 H22 O4 S
• SMILES: c1(c(cc(c(c1)C)OC)C(C)C)OS(=O)(=O)c1ccc(C)cc1
• Title of publication: Crystal structure of 2-isopropyl-4-methoxy-5-methylphenyl 4-methylbenzenesulfonate
• Authors of publication: Laamari, Yassine; Auhmani, Aziz; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed; Kouili, Mostafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 419 - 421
• a: 8.2226 ± 0.0006 Å
• b: 14.5382 ± 0.0009 Å
• c: 14.723 ± 0.0008 Å
• α: 90°
• β: 100.02 ± 0.006°
• γ: 90°
• Cell volume: 1733.17 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0596
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes