Information card for entry 2216592

Structure parameters

• Chemical name: N-{2-Chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6- tetrahydropyrimidinyl]phenyl}-2,2-bis(3-fluorophenoxy)acetamide
• Formula: C26 H17 Cl F5 N3 O5
• Calculated formula: C26 H17 Cl F5 N3 O5
• SMILES: Fc1cccc(c1)OC(C(=O)Nc1cc(ccc1Cl)N1C(=O)C=C(N(C1=O)C)C(F)(F)F)Oc1cccc(c1)F
• Title of publication: <i>N</i>-{2-Chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidinyl]phenyl}-2,2-bis(3-fluorophenoxy)acetamide
• Authors of publication: Zhi-Gao Tian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4596 - o4596
• a: 16.228 ± 0.0013 Å
• b: 6.7102 ± 0.0006 Å
• c: 23.772 ± 0.002 Å
• α: 90°
• β: 100.588 ± 0.001°
• γ: 90°
• Cell volume: 2544.5 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes