Information card for entry 2235068

Structure parameters

• Chemical name: 1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one
• Formula: C18 H19 N O S2
• Calculated formula: C18 H19 N O S2
• SMILES: S(C1(Sc2ccccc2)C(=O)N(CCC1)C)c1ccccc1
• Title of publication: 1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one
• Authors of publication: Caracelli, Ignez; 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: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1793 - o1794
• a: 8.2103 ± 0.0001 Å
• b: 9.8329 ± 0.0001 Å
• c: 20.3686 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1644.38 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes