Information card for entry 2205305

Structure parameters

• Common name: (3-Mesyl-4-methoxyphenyl)glyoxylic acid methyl ester
• Chemical name: Methyl [4-methoxy-3-(methylsulfonyloxy)benzoyl]formate
• Formula: C11 H12 O7 S
• Calculated formula: C11 H12 O7 S
• SMILES: c1(c(ccc(c1)C(=O)C(=O)OC)OC)OS(=O)(=O)C
• Title of publication: Methyl [4-methoxy-3-(methylsulfonyloxy)benzoyl]formate
• Authors of publication: Schollmeyer, Dieter; Christian Peifer; Gerd Dannhardt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o583 - o584
• a: 8.453 ± 0.0015 Å
• b: 8.656 ± 0.0012 Å
• c: 10.7923 ± 0.0012 Å
• α: 105.221 ± 0.01°
• β: 98.919 ± 0.012°
• γ: 116.4 ± 0.013°
• Cell volume: 647.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes