Information card for entry 2230371

Structure parameters

• Chemical name: 8-Formyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methylbenzenesulfonate
• Formula: C18 H14 O6 S
• Calculated formula: C18 H14 O6 S
• SMILES: O=Cc1c(ccc2c1oc(=O)cc2C)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: 8-Formyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methylbenzenesulfonate
• Authors of publication: Yuvaraj, H.; Gayathri, D.; Kalkhambkar, Rajesh G.; Kulkarni, Geeta M.; Bapset, Rajendra M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1513
• a: 17.6174 ± 0.0007 Å
• b: 7.2025 ± 0.0003 Å
• c: 25.7706 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3270 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes