Information card for entry 2021774

Structure parameters

• Chemical name: <i>N</i>^4^-(2-Aminophenyl)-6-methoxy-5-nitrosopyrimidine-2,4-diamine
• Formula: C25 H22 N6 O
• Calculated formula: C25 H22 N6 O
• SMILES: n1c(nc(c(c1OC)NCc1ccccc1)n1c(nc2ccccc12)c1ccccc1)N
• 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: 9.7167 ± 0.001 Å
• b: 16.1179 ± 0.0017 Å
• c: 13.9936 ± 0.0016 Å
• α: 90°
• β: 91.395 ± 0.004°
• γ: 90°
• Cell volume: 2190.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes