Information card for entry 1544274

Structure parameters

• Chemical name: 3-Chloro-<i>r</i>-2,<i>c</i>-6-bis(4-fluorophenyl)-3-methylpiperidin-4-one
• Formula: C18 H16 Cl F2 N O
• Calculated formula: C18 H16 Cl F2 N O
• SMILES: Cl[C@]1([C@H](N[C@H](CC1=O)c1ccc(F)cc1)c1ccc(F)cc1)C.Cl[C@@]1([C@@H](N[C@@H](CC1=O)c1ccc(F)cc1)c1ccc(F)cc1)C
• Title of publication: 3-Chloro-<i>r</i>-2,<i>c</i>-6-bis(4-fluorophenyl)-3-methylpiperidin-4-one
• Authors of publication: Arulraj, R.; Sivakumar, S.; Thiruvalluvar, A.; Kaur, Manpreet; Jasinski, Jerry P.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161580
• a: 6.2844 ± 0.0002 Å
• b: 11.7141 ± 0.0005 Å
• c: 21.6006 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1590.15 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes