Information card for entry 2311297

Structure parameters

• Chemical name: 10-[(3-oxo-3<i>H</i>-Benzo[<i>f</i>]chromen-1-yl)methyl]-2-trifluoromethyl-9a,10-dihydrobenz[4,5]imidazo[1,2-<i>a</i>]pyrimidin-4(5a<i>H</i>)-one
• Formula: C25 H14 F3 N3 O3
• Calculated formula: C25 H14 F3 N3 O3
• SMILES: FC(F)(F)c1nc2n(c3c(n2Cc2cc(=O)oc4c2c2c(cc4)cccc2)cccc3)c(=O)c1
• Title of publication: Crystal structure of 10-[(3-oxo-3H-benzo[f]chromen-1-yl)meth-yl]-2-tri-fluoro-methyl-9a,10-di-hydro-benz[4,5]imidazo[1,2-a]pyrimidin-4(5aH)-one.
• Authors of publication: Chandra, ?; Kumar, Shamantha; Puttaraju, K. B.; Shivashankar, K.; Mahendra, M.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 9
• Pages of publication: o672 - 3
• a: 9.7665 ± 0.0005 Å
• b: 7.795 ± 0.0004 Å
• c: 27.0602 ± 0.0016 Å
• α: 90°
• β: 95.186 ± 0.005°
• γ: 90°
• Cell volume: 2051.66 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.1119
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No