Information card for entry 2212029

Structure parameters

• Chemical name: 4-Bromo-2-formyl-6-methoxyphenyl benzenesulfonate
• Formula: C14 H11 Br O5 S
• Calculated formula: C14 H11 Br O5 S
• SMILES: Brc1cc(c(OS(=O)(=O)c2ccccc2)c(OC)c1)C=O
• Title of publication: 4-Bromo-2-formyl-6-methoxyphenyl benzenesulfonate
• Authors of publication: Chen, Xin; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o646 - o647
• a: 7.886 ± 0.003 Å
• b: 22.445 ± 0.009 Å
• c: 8.268 ± 0.003 Å
• α: 90°
• β: 97.019 ± 0.007°
• γ: 90°
• Cell volume: 1452.5 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes