Information card for entry 2237639

Structure parameters

• Chemical name: 3,3-Bis(4-bromophenylsulfanyl)-1-methylpiperidin-2-one
• Formula: C18 H17 Br2 N O S2
• Calculated formula: C18 H17 Br2 N O S2
• SMILES: Brc1ccc(SC2(Sc3ccc(Br)cc3)C(=O)N(C)CCC2)cc1
• Title of publication: 3,3-Bis(4-bromophenylsulfanyl)-1-methylpiperidin-2-one
• Authors of publication: Zukerman-Schpector, Julio; Olivato, Paulo R.; Cerqueira Jr, Carlos R.; Contieri, Bruna; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o556
• a: 7.8777 ± 0.0001 Å
• b: 9.6481 ± 0.0001 Å
• c: 24.6757 ± 0.0003 Å
• α: 90°
• β: 93.19 ± 0.001°
• γ: 90°
• Cell volume: 1872.57 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes