Information card for entry 2241145

Structure parameters

• Chemical name: (4-Hydroxypiperidin-1-yl)[4-(trifluoromethyl)phenyl]methanone
• Formula: C13 H14 F3 N O2
• Calculated formula: C13 H14 F3 N O2
• SMILES: C1(CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F)O
• Title of publication: Crystal structure of (4-hydroxypiperidin-1-yl)[4-(trifluoromethyl)phenyl]methanone
• Authors of publication: Revathi, B. K.; Reuben Jonathan, D.; Kalai Sevi, K.; Dhanalakshmi, K.; Usha, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o790 - o791
• a: 16.1328 ± 0.0014 Å
• b: 6.8283 ± 0.0006 Å
• c: 23.017 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2535.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes