Information card for entry 2235626

Structure parameters

• Chemical name: 3,3-Bis[(4-methoxyphenyl)sulfanyl]-1-methylpiperidin-2-one
• Formula: C20 H23 N O3 S2
• Calculated formula: C20 H23 N O3 S2
• SMILES: C1(=O)C(CCCN1C)(Sc1ccc(cc1)OC)Sc1ccc(cc1)OC
• Title of publication: 3,3-Bis[(4-methoxyphenyl)sulfanyl]-1-methylpiperidin-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: 7
• Pages of publication: o2076 - o2077
• a: 8.5802 ± 0.0001 Å
• b: 9.4744 ± 0.0001 Å
• c: 23.3732 ± 0.0002 Å
• α: 90°
• β: 91.018 ± 0.001°
• γ: 90°
• Cell volume: 1899.76 ± 0.03 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: 0.0317
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes