Information card for entry 2200972

Structure parameters

• Chemical name: [(phenylmethyl)sulphonyl]methanol
• Formula: C8 H10 O3 S
• Calculated formula: C8 H10 O3 S
• SMILES: S(=O)(=O)(CO)Cc1ccccc1
• Title of publication: (Benzylsulfonyl)methanol
• Authors of publication: Healy, Peter C.; Loughlin, Wendy A.; Sweeney, Bláithín M.; Jenkins, Ian D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o137 - o138
• a: 22.758 ± 0.011 Å
• b: 7.16 ± 0.007 Å
• c: 5.422 ± 0.002 Å
• α: 90°
• β: 91.88 ± 0.03°
• γ: 90°
• Cell volume: 883 ± 1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes