Information card for entry 2219537

Structure parameters

• Chemical name: 1-Chloroacetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
• Formula: C21 H22 Cl N O2
• Calculated formula: C21 H22 Cl N O2
• SMILES: [C@@H]1(C(C(=O)C[C@@H](c2ccccc2)N1C(=O)CCl)(C)C)c1ccccc1.[C@H]1(C(C(=O)C[C@H](c2ccccc2)N1C(=O)CCl)(C)C)c1ccccc1
• Title of publication: 1-Chloroacetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
• Authors of publication: Kavitha, T.; Ponnuswamy, S.; Jamesh, M.; Umamaheshwari, J.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2041
• a: 13.7005 ± 0.0003 Å
• b: 9.8735 ± 0.0002 Å
• c: 14.896 ± 0.0003 Å
• α: 90°
• β: 112.762 ± 0.001°
• γ: 90°
• Cell volume: 1858.08 ± 0.07 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: 0.0697
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes