Information card for entry 2226501

Structure parameters

• Chemical name: 3,3-Bis[(4-chlorophenyl)sulfanyl]-1-methylpiperidin-2-one
• Formula: C18 H17 Cl2 N O S2
• Calculated formula: C18 H17 Cl2 N O S2
• SMILES: C1(=O)C(CCCN1C)(Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl
• Title of publication: 3,3-Bis[(4-chlorophenyl)sulfanyl]-1-methylpiperidin-2-one
• Authors of publication: Zukerman-Schpector, Julio; De Simone, Carlos A.; Olivato, Paulo R.; Cerqueira, Jr, Carlos R.; Santos, Jean M. M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1863
• a: 8.0313 ± 0.0002 Å
• b: 9.746 ± 0.0002 Å
• c: 24.2623 ± 0.0007 Å
• α: 90°
• β: 94.0767 ± 0.0012°
• γ: 90°
• Cell volume: 1894.28 ± 0.08 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes