Information card for entry 2240051

Structure parameters

• Chemical name: 1-(2-Chloroacetyl)-2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one
• Formula: C21 H20 Cl F2 N O2
• Calculated formula: C21 H20 Cl F2 N O2
• SMILES: [C@H]1(C(C(=O)C[C@H](c2ccc(cc2)F)N1C(=O)CCl)(C)C)c1ccc(cc1)F.[C@@H]1(C(C(=O)C[C@@H](c2ccc(cc2)F)N1C(=O)CCl)(C)C)c1ccc(cc1)F
• Title of publication: Crystal structure of 1-(2-chloroacetyl)-2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one
• Authors of publication: Jothivel, S.; Kotoky, Jibon; Kabilan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 262 - 264
• a: 13.527 ± 0.0003 Å
• b: 10.015 ± 0.0002 Å
• c: 15.256 ± 0.0003 Å
• α: 90°
• β: 113.803 ± 0.001°
• γ: 90°
• Cell volume: 1890.97 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes