Information card for entry 2233983

Structure parameters

• Chemical name: 4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzenesulfonate
• Formula: C16 H11 F O5 S
• Calculated formula: C16 H11 F O5 S
• SMILES: S(=O)(=O)(Oc1cc2oc(=O)cc(c2cc1)C)c1ccc(F)cc1
• Title of publication: 4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzenesulfonate
• Authors of publication: Sinha, Suman; Osman, Hasnah; Wahab, Habibah A.; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o641 - o642
• a: 17.2983 ± 0.0004 Å
• b: 5.3397 ± 0.0001 Å
• c: 17.1669 ± 0.0004 Å
• α: 90°
• β: 118.195 ± 0.001°
• γ: 90°
• Cell volume: 1397.52 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0713
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes