Information card for entry 2242412

Structure parameters

• Chemical name: 3-(2-chloroethyl)-<i>r</i>-2,<i>c</i>-6-bis(4-fluorophenyl)piperidin-4-one
• Formula: C19 H18 Cl F2 N O
• Calculated formula: C19 H18 Cl F2 N O
• SMILES: ClCC[C@H]1C(=O)C[C@@H](N[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1.ClCC[C@@H]1C(=O)C[C@H](N[C@H]1c1ccc(F)cc1)c1ccc(F)cc1
• Title of publication: Crystal structures of two new 3-(2-chloroethyl)-<i>r</i>(2),<i>c</i>(6)-diarylpiperidin-4-ones
• Authors of publication: Rajkumar, K.; Sivakumar, S.; Arulraj, R.; Kaur, Manpreet; Jasinski, Jerry P.; Manimekalai, A.; Thiruvalluvar, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 483 - 486
• a: 5.5105 ± 0.0002 Å
• b: 24.2612 ± 0.0006 Å
• c: 12.8622 ± 0.0003 Å
• α: 90°
• β: 93.809 ± 0.003°
• γ: 90°
• Cell volume: 1715.77 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes