Information card for entry 2223556

Structure parameters

• Common name: piperidin-4-one
• Chemical name: 3,3-Dimethyl-<i>cis</i>-2,6-di-<i>p</i>-tolylpiperidin-4-one
• Formula: C21 H25 N O
• Calculated formula: C21 H25 N O
• SMILES: O=C1C([C@H](N[C@H](C1)c1ccc(C)cc1)c1ccc(C)cc1)(C)C.O=C1C([C@@H](N[C@@H](C1)c1ccc(C)cc1)c1ccc(C)cc1)(C)C
• Title of publication: 3,3-Dimethyl-<i>cis</i>-2,6-di-<i>p</i>-tolylpiperidin-4-one
• Authors of publication: Gayathri, P.; Ilango, S. S.; Ponnuswamy, S.; Thiruvalluvar, A.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2445
• a: 12.9576 ± 0.0003 Å
• b: 22.6153 ± 0.0005 Å
• c: 5.96 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1746.52 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes