Information card for entry 2237966

Structure parameters

• Chemical name: 1-(2,2-Dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one
• Formula: C21 H21 Cl2 N O2
• Calculated formula: C21 H21 Cl2 N O2
• SMILES: CC[C@H]1C(=O)C[C@@H](N([C@@H]1c1ccccc1)C(=O)C(Cl)Cl)c1ccccc1.CC[C@@H]1C(=O)C[C@H](N([C@H]1c1ccccc1)C(=O)C(Cl)Cl)c1ccccc1
• Title of publication: 1-(2,2-Dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one
• Authors of publication: Sugumar, P.; Kayalvizhi, R.; Nirmala, P.; Ponnuswamy, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o800
• a: 17.4615 ± 0.0013 Å
• b: 19.0291 ± 0.0015 Å
• c: 11.9501 ± 0.0009 Å
• α: 90°
• β: 91.825 ± 0.005°
• γ: 90°
• Cell volume: 3968.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes