Information card for entry 2242003

Structure parameters

• Chemical name: 3-Chloro-3-methyl-<i>r</i>-2,<i>c</i>-6-di-<i>p</i>-tolylpiperidin-4-one
• Formula: C20 H22 Cl N O
• Calculated formula: C20 H22 Cl N O
• SMILES: Cl[C@@]1(C(=O)C[C@@H](N[C@@H]1c1ccc(cc1)C)c1ccc(cc1)C)C.Cl[C@]1(C(=O)C[C@H](N[C@H]1c1ccc(cc1)C)c1ccc(cc1)C)C
• Title of publication: Crystal structures of three 3-chloro-3-methyl-2,6-diarylpiperidin-4-ones
• Authors of publication: Arulraj, R.; Sivakumar, S.; Kaur, Manpreet; Thiruvalluvar, A.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 107 - 111
• a: 13.0578 ± 0.0002 Å
• b: 22.6513 ± 0.0004 Å
• c: 5.93756 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.19 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes