Information card for entry 2227407

Structure parameters

• Chemical name: 1-Chloroacetyl-2,6-bis(2-chlorophenyl)-3,5-dimethylpiperidin-4-one
• Formula: C21 H20 Cl3 N O2
• Calculated formula: C21 H20 Cl3 N O2
• SMILES: [C@@H]1([C@@H](C(=O)[C@@H]([C@@H](c2c(cccc2)Cl)N1C(=O)CCl)C)C)c1c(cccc1)Cl
• Title of publication: 1-Chloroacetyl-2,6-bis(2-chlorophenyl)-3,5-dimethylpiperidin-4-one
• Authors of publication: Ramachandran, R.; Parthiban, P.; Rani, M.; Kabilan, S.; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2284
• a: 11.6295 ± 0.0004 Å
• b: 9.6955 ± 0.0003 Å
• c: 17.4743 ± 0.0005 Å
• α: 90°
• β: 90.481 ± 0.001°
• γ: 90°
• Cell volume: 1970.22 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes