Information card for entry 2232103

Structure parameters

• Chemical name: 2-Methoxy-4-methyl-1-[1-(phenylsulfonyl)propan-2-yl]benzene
• Formula: C17 H20 O3 S
• Calculated formula: C17 H20 O3 S
• SMILES: O(c1c(C(CS(=O)(=O)c2ccccc2)C)ccc(c1)C)C
• Title of publication: 2-Methoxy-4-methyl-1-[1-(phenylsulfonyl)propan-2-yl]benzene
• Authors of publication: Shi, Bao-Jun; Ding, Li-Chun; Chen, Gang; Du, Zhen-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2589
• a: 9.101 ± 0.001 Å
• b: 12.2579 ± 0.0014 Å
• c: 15.9251 ± 0.0017 Å
• α: 90°
• β: 118.307 ± 0.001°
• γ: 90°
• Cell volume: 1564.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1072
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes