Information card for entry 2234182

Structure parameters

• Chemical name: 4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methylbenzenesulfonate
• Formula: C17 H14 O5 S
• Calculated formula: C17 H14 O5 S
• SMILES: S(=O)(=O)(Oc1ccc2c(cc(=O)oc2c1)C)c1ccc(cc1)C
• Title of publication: 4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methylbenzenesulfonate
• Authors of publication: Yang, Jian-Xin; Liu, Hong-Yan; Wang, Xiang-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1191
• a: 7.5582 ± 0.0019 Å
• b: 8.024 ± 0.002 Å
• c: 13.336 ± 0.004 Å
• α: 88.648 ± 0.008°
• β: 87.42 ± 0.007°
• γ: 74.341 ± 0.004°
• Cell volume: 777.9 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0992
• 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