Information card for entry 2243291

Structure parameters

• Chemical name: <i>N</i>-acetyl-3-isopropyl-2,6-diphenylpiperidine
• Formula: C22 H27 N O
• Calculated formula: C22 H27 N O
• SMILES: [C@H]1(CC[C@H]([C@H](c2ccccc2)N1C(=O)C)C(C)C)c1ccccc1.[C@@H]1(CC[C@@H]([C@@H](c2ccccc2)N1C(=O)C)C(C)C)c1ccccc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[<i>r</i>-2,<i>c</i>-6-diphenyl-<i>t</i>-3-(propan-2-yl)piperidin-1-yl]ethan-1-one
• Authors of publication: Periyannan, P.; Beemarao, M.; Karthik, K.; Ponnuswamy, S.; Ravichandran, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 377 - 381
• a: 13.3077 ± 0.0005 Å
• b: 10.3009 ± 0.0004 Å
• c: 13.9338 ± 0.0005 Å
• α: 90°
• β: 104.657 ± 0.001°
• γ: 90°
• Cell volume: 1847.91 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes