Information card for entry 8101992

Structure parameters

• Chemical name: 2-phenylsulfinyl-cyclohexanone
• Formula: C12 H14 O2 S
• Calculated formula: C12 H14 O2 S
• SMILES: S(=O)(c1ccccc1)C1C(=O)CCCC1
• Title of publication: Crystal structure of 2-phenylsulfinyl-cyclohexanone, C~12~H~14~O~2~S
• Authors of publication: Zukerman-Schpector, J.; Oliveira da Silva, R.; Olivato, P. R.; Vinhato, E.; Rodrigues, A.; Cerqueira, Jr., C. R.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 311 - 312
• a: 10.787 ± 0.001 Å
• b: 10.3955 ± 0.0009 Å
• c: 10.888 ± 0.001 Å
• α: 90°
• β: 108.928 ± 0.005°
• γ: 90°
• Cell volume: 1154.92 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1744
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No