Information card for entry 2311186

Structure parameters

• Chemical name: 2-Trifluoromethyl-10<i>H</i>-benzo[4,5]imidazo[1,2-<i>a</i>]pyrimidin-4-one
• Formula: C11 H6 F3 N3 O
• Calculated formula: C11 H6 F3 N3 O
• SMILES: FC(F)(F)c1nc2[nH]c3ccccc3n2c(=O)c1
• Title of publication: 2-Tri-fluoro-methyl-10H-benzo[4,5]imidazo[1,2-a]pyrimidin-4-one.
• Authors of publication: Chandra, ?; Puttaraju, K. B.; Shivashankar, K.; Jithesh Babu, E. A.; Mahendra, M.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 10
• Pages of publication: o1536
• a: 20.94 ± 0.003 Å
• b: 13.76 ± 0.003 Å
• c: 7.2852 ± 0.0011 Å
• α: 90°
• β: 96.369 ± 0.004°
• γ: 90°
• Cell volume: 2086.2 ± 0.6 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No