Information card for entry 7154277

Structure parameters

• Formula: C14 H11 F O2 S
• Calculated formula: C14 H11 F O2 S
• SMILES: S1(=O)(=O)C(c2ccc(F)cc2)c2ccccc2C1
• Title of publication: Benzosulfones as photochemically activated sulfur dioxide (SO2) donors.
• Authors of publication: Malwal, Satish R.; Chakrapani, Harinath
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2399 - 2406
• a: 11.4383 ± 0.0013 Å
• b: 11.6596 ± 0.0015 Å
• c: 9.4849 ± 0.0012 Å
• α: 90°
• β: 104.523 ± 0.003°
• γ: 90°
• Cell volume: 1224.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.491
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No