Information card for entry 2231565

Structure parameters

• Chemical name: (2,6-Difluorophenyl)(4-methylpiperidin-1-yl)methanone
• Formula: C13 H15 F2 N O
• Calculated formula: C13 H15 F2 N O
• SMILES: Fc1cccc(F)c1C(=O)N1CCC(CC1)C
• Title of publication: (2,6-Difluorophenyl)(4-methylpiperidin-1-yl)methanone
• Authors of publication: Al-Dajani, Mohammad T. M.; Adballah, Hassan H.; Mohamed, Nornisah; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2409
• a: 9.1807 ± 0.0007 Å
• b: 10.991 ± 0.0008 Å
• c: 13.2477 ± 0.0008 Å
• α: 90°
• β: 115.582 ± 0.004°
• γ: 90°
• Cell volume: 1205.72 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes