Information card for entry 2243356

Structure parameters

• Chemical name: 3-Butyl-2,6-bis(4-fluorophenyl)piperidin-4-one
• Formula: C21 H23 F2 N O
• Calculated formula: C21 H23 F2 N O
• SMILES: Fc1ccc([C@H]2N[C@H](CC(=O)[C@@H]2CCCC)c2ccc(F)cc2)cc1.Fc1ccc([C@@H]2N[C@@H](CC(=O)[C@H]2CCCC)c2ccc(F)cc2)cc1
• Title of publication: Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 3-butyl-2,6-bis(4-fluorophenyl)piperidin-4-one
• Authors of publication: Anitha, K.; Sivakumar, S.; Arulraj, R.; Rajkumar, K.; Kaur, Manpreet; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 651 - 655
• a: 5.4945 ± 0.0003 Å
• b: 25.0707 ± 0.0013 Å
• c: 12.9811 ± 0.0009 Å
• α: 90°
• β: 93.497 ± 0.006°
• γ: 90°
• Cell volume: 1784.83 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes