Information card for entry 7245473

Structure parameters

• Common name: benzoimidazole
• Chemical name: (4-hydroxy-4-(trifluoromethyl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)(4-methoxyphenyl)methanone
• Formula: C19 H14 F3 N3 O3
• Calculated formula: C19 H14 F3 N3 O3
• SMILES: FC(F)(F)C1(O)n2c3ccccc3nc2NC=C1C(=O)c1ccc(OC)cc1
• Title of publication: Uncovering the origins of supramolecular similarity in a series of benzimidazole structures
• Authors of publication: Orlando, Tainára; Lopes, Leandro C.; Neumann, Darlon A. M.; Andrade, Valquiria P.; Mittersteiner, Mateus; Rocha, Cláudia Q.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.; Salbego, Paulo R. S.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.0869 ± 0.0003 Å
• b: 15.3931 ± 0.0008 Å
• c: 17.535 ± 0.0009 Å
• α: 90°
• β: 92.951 ± 0.002°
• γ: 90°
• Cell volume: 1640.79 ± 0.14 ų
• Cell temperature: 110.38 K
• Ambient diffraction temperature: 110 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: 0.0593
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0683
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No