Information card for entry 2021777

Structure parameters

• Chemical name: 6-Methoxy-4-[2-(4-methylphenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl]pyrimidine-2,5-diamine monohydrate
• Formula: C19 H20 N6 O2
• Calculated formula: C19 H20 N6 O2
• SMILES: n1c(nc(c(c1OC)N)n1c(nc2ccccc12)c1ccc(cc1)C)N.O
• 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: 8.1992 ± 0.0007 Å
• b: 11.016 ± 0.0008 Å
• c: 11.424 ± 0.0009 Å
• α: 109.105 ± 0.003°
• β: 109.171 ± 0.003°
• γ: 97.138 ± 0.003°
• Cell volume: 889.35 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes