Information card for entry 2231916

Structure parameters

• Chemical name: 1-Methyl-3,3-bis[(4-methylphenyl)sulfanyl]piperidin-2-one
• Formula: C20 H23 N O S2
• Calculated formula: C20 H23 N O S2
• SMILES: S(C1(Sc2ccc(cc2)C)CCCN(C)C1=O)c1ccc(cc1)C
• Title of publication: 1-Methyl-3,3-bis[(4-methylphenyl)sulfanyl]piperidin-2-one
• Authors of publication: Zukerman-Schpector, Julio; Olivato, Paulo R.; Cerqueira Jr, Carlos R.; Santos, Jean M. M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2759
• a: 7.8943 ± 0.0001 Å
• b: 9.8078 ± 0.0002 Å
• c: 23.9145 ± 0.0004 Å
• α: 90°
• β: 92.803 ± 0.001°
• γ: 90°
• Cell volume: 1849.38 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes