Information card for entry 2211722

Structure parameters

• Chemical name: 1-Picolinoyl-3-[(2-pyridyl)(2,2,2-trifluoroacetamido)methyl]urea
• Formula: C15 H12 F3 N5 O3
• Calculated formula: C15 H12 F3 N5 O3
• SMILES: c1cccc(C(=O)NC(=O)NC(c2ccccn2)NC(=O)C(F)(F)F)n1
• Title of publication: 1-Picolinoyl-3-[(2-pyridyl)(2,2,2-trifluoroacetamido)methyl]urea
• Authors of publication: Wang, Yu-Zhou; Gao, Meng; Cao, Li-Ping; Xi, Hai-Ling; Wang, Zhi-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o377 - o378
• a: 4.9095 ± 0.0012 Å
• b: 12.754 ± 0.003 Å
• c: 13.072 ± 0.003 Å
• α: 85.969 ± 0.004°
• β: 79.721 ± 0.004°
• γ: 86.585 ± 0.004°
• Cell volume: 802.5 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes