Information card for entry 2211268

Structure parameters

• Chemical name: 4-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate
• Formula: C15 H14 O5 S
• Calculated formula: C15 H14 O5 S
• SMILES: S(=O)(=O)(Oc1c(OC)cc(cc1)C=O)c1ccc(cc1)C
• Title of publication: 4-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate
• Authors of publication: Chen, Xin; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5775 - o5776
• a: 7.787 ± 0.007 Å
• b: 8.75 ± 0.007 Å
• c: 11.083 ± 0.01 Å
• α: 95.956 ± 0.015°
• β: 99.931 ± 0.014°
• γ: 102.64 ± 0.013°
• Cell volume: 717.9 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes