Information card for entry 2211476

Structure parameters

• Chemical name: 5-Formyl-2-methoxyphenyl benzenesulfonate
• Formula: C14 H12 O5 S
• Calculated formula: C14 H12 O5 S
• SMILES: S(=O)(=O)(Oc1c(OC)ccc(c1)C=O)c1ccccc1
• Title of publication: 5-Formyl-2-methoxyphenyl benzenesulfonate
• 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: o5711 - o5712
• a: 7.915 ± 0.007 Å
• b: 8.255 ± 0.008 Å
• c: 11.581 ± 0.01 Å
• α: 102.684 ± 0.014°
• β: 109.208 ± 0.013°
• γ: 97.137 ± 0.013°
• Cell volume: 681.1 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes