Information card for entry 2220027

Structure parameters

• Common name: 4-Methyl-7-phenylsulfonyloxy-2<i>H</i>-1-benzopyran-2-one
• Chemical name: 4-Methyl-2-oxo-2,3-dihydro-1-benzopyran-7-yl benzenesulfonate
• Formula: C16 H12 O5 S
• Calculated formula: C16 H12 O5 S
• SMILES: o1c(=O)cc(c2c1cc(OS(=O)(=O)c1ccccc1)cc2)C
• Title of publication: 4-Methyl-2-oxo-2,3-dihydro-1-benzopyran-7-yl benzenesulfonate
• Authors of publication: Yang, Shu-Ping; Wang, Da-Qi; Han, Li-Jun; Liu, Yu-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2088
• a: 23.319 ± 0.003 Å
• b: 9.0865 ± 0.0012 Å
• c: 13.728 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2908.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes