Information card for entry 2211918

Structure parameters

• Chemical name: 2-Ethoxy-4-formylphenyl benzenesulfonate
• Formula: C15 H14 O5 S
• Calculated formula: C15 H14 O5 S
• SMILES: S(=O)(=O)(Oc1ccc(cc1OCC)C=O)c1ccccc1
• Title of publication: 2-Ethoxy-4-formylphenyl benzenesulfonate
• Authors of publication: Ren, Xiao-Liang; Wang, Yan; Qi, Ai-Di
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o219 - o220
• a: 7.5538 ± 0.0015 Å
• b: 13.511 ± 0.003 Å
• c: 28.994 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2959.1 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes