Information card for entry 2021778

Structure parameters

• Chemical name: <i>N</i>-{5-Amino-6-methoxy-6-[2-(4-methylphenyl)-1<i>H</i>-\ benzo[<i>d</i>]imidazol-1-yl]pyrimidin-2-yl}-2,2,2-trifluoroacetamide ethyl acetate monosolvate
• Formula: C25 H25 F3 N6 O4
• Calculated formula: C25 H25 F3 N6 O4
• Title of publication: A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples
• Authors of publication: Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• a: 9.1818 ± 0.0008 Å
• b: 21.0771 ± 0.0016 Å
• c: 13.361 ± 0.0011 Å
• α: 90°
• β: 91.777 ± 0.003°
• γ: 90°
• Cell volume: 2584.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes