Information card for entry 2211479

Structure parameters

• Chemical name: 5-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate
• Formula: C15 H14 O5 S
• Calculated formula: C15 H14 O5 S
• SMILES: S(=O)(=O)(Oc1c(OC)ccc(c1)C=O)c1ccc(cc1)C
• Title of publication: 5-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate
• Authors of publication: Zhang, Qiao-Zhen; Zhao, Yan-Li; Chen, Xin; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5889 - o5890
• a: 7.6465 ± 0.0019 Å
• b: 8.843 ± 0.002 Å
• c: 22 ± 0.006 Å
• α: 90°
• β: 99.457 ± 0.005°
• γ: 90°
• Cell volume: 1467.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1139
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes