Information card for entry 2218206

Structure parameters

• Chemical name: 1-Methyl-3-phenylsulfonyl-2-piperidone
• Formula: C12 H15 N O3 S
• Calculated formula: C12 H15 N O3 S
• SMILES: S(=O)(=O)(C1C(=O)N(CCC1)C)c1ccccc1
• Title of publication: 1-Methyl-3-phenylsulfonyl-2-piperidone
• Authors of publication: Zukerman-Schpector, Julio; Olivato, Paulo R.; Cerqueira Jr, Carlos R.; Vinhato, Elisângela; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o835 - o836
• a: 9.0191 ± 0.0016 Å
• b: 10.492 ± 0.0018 Å
• c: 13.446 ± 0.003 Å
• α: 90°
• β: 107.861 ± 0.003°
• γ: 90°
• Cell volume: 1211 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes