Information card for entry 2212809

Structure parameters

• Chemical name: 2-Acetyl-N-[3-(trifluoromethyl)phenyl]perhydropyridazine-1-carboxamide
• Formula: C14 H16 F3 N3 O2
• Calculated formula: C14 H16 F3 N3 O2
• SMILES: O=C(N1CCCCN1C(=O)C)Nc1cccc(c1)C(F)(F)F
• Title of publication: 2-Acetyl-<i>N</i>-[3-(trifluoromethyl)phenyl]perhydropyridazine-1-carboxamide
• Authors of publication: Xiao-Qing Li; Zu-Guang Sun; Xiao-Hua Du
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1665 - o1666
• a: 9.668 ± 0.0017 Å
• b: 11.634 ± 0.002 Å
• c: 14.246 ± 0.003 Å
• α: 90°
• β: 108.696 ± 0.003°
• γ: 90°
• Cell volume: 1517.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes