Information card for entry 2240425

Structure parameters

• Chemical name: 1-(2-Chloroacetyl)-3,3-dimethyl-2,6-di-<i>p</i>-tolylpiperidin-4-one
• Formula: C23 H26 Cl N O2
• Calculated formula: C23 H26 Cl N O2
• SMILES: Cc1ccc(cc1)[C@@H]1CC(=O)C([C@H](c2ccc(cc2)C)N1C(=O)CCl)(C)C.Cc1ccc(cc1)[C@H]1CC(=O)C([C@@H](c2ccc(cc2)C)N1C(=O)CCl)(C)C
• Title of publication: Crystal structure of 1-(2-chloroacetyl)-3,3-dimethyl-2,6-di-<i>p</i>-tolylpiperidin-4-one
• Authors of publication: Jothivel, S.; Kotoky, Jibon; Kabilan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o173 - o174
• a: 18.7923 ± 0.0006 Å
• b: 18.8289 ± 0.0005 Å
• c: 11.6689 ± 0.0003 Å
• α: 90°
• β: 93.162 ± 0.002°
• γ: 90°
• Cell volume: 4122.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes