Information card for entry 2014655

Structure parameters

• Chemical name: methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin- 1-yl]benzoate
• Formula: C14 H10 Cl F3 N2 O4
• Calculated formula: C14 H10 Cl F3 N2 O4
• SMILES: Clc1c(cc(N2C(=O)N(C(=CC2=O)C(F)(F)F)C)cc1)C(=O)OC
• Title of publication: Three trifluoromethyl-substituted protoporphyrinogen IX oxidase inhibitors
• Authors of publication: Li, Bin; Lan, Yu-Ming; Hsu, Chi-Tung; Liu, Zhen-Long; Song, Hai-Bin; Wu, Chao; Yang, Hua-Zheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o122 - o126
• a: 14.326 ± 0.013 Å
• b: 7.802 ± 0.007 Å
• c: 14.337 ± 0.013 Å
• α: 90°
• β: 110.599 ± 0.015°
• γ: 90°
• Cell volume: 1500 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No