Information card for entry 2220165

Structure parameters

• Chemical name: Ethyl 4-(4-nitrophenyl)-2-(trifluoromethyl)pyrimido[1,2-<i>a</i>]benzimidazole- 3-carboxylate
• Formula: C20 H13 F3 N4 O4
• Calculated formula: C20 H13 F3 N4 O4
• SMILES: FC(F)(F)c1nc2n(c(c1C(=O)OCC)c1ccc(N(=O)=O)cc1)c1c(n2)cccc1
• Title of publication: Ethyl 4-(4-nitrophenyl)-2-(trifluoromethyl)pyrimido[1,2-<i>a</i>]benzimidazole-3-carboxylate
• Authors of publication: Yang, Feng-Ling; Li, Gong-Chun; Yao, Chang-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2469
• a: 8.4075 ± 0.0005 Å
• b: 26.6904 ± 0.0014 Å
• c: 9.0559 ± 0.0005 Å
• α: 90°
• β: 111.027 ± 0.002°
• γ: 90°
• Cell volume: 1896.82 ± 0.19 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes