Information card for entry 2220444

Structure parameters

• Chemical name: 1-Dichloroacetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
• Formula: C21 H21 Cl2 N O2
• Calculated formula: C21 H21 Cl2 N O2
• SMILES: [C@@H]1(C(C(=O)C[C@@H](c2ccccc2)N1C(=O)C(Cl)Cl)(C)C)c1ccccc1.[C@H]1(C(C(=O)C[C@H](c2ccccc2)N1C(=O)C(Cl)Cl)(C)C)c1ccccc1
• Title of publication: 1-Dichloroacetyl-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: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o10
• a: 9.1084 ± 0.0002 Å
• b: 10.8992 ± 0.0003 Å
• c: 10.9918 ± 0.0003 Å
• α: 63.879 ± 0.001°
• β: 85.343 ± 0.002°
• γ: 79.029 ± 0.001°
• Cell volume: 961.84 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes