Information card for entry 2021775

Structure parameters

• Chemical name: 6-Methoxy-<i>N</i>^5^-(4-methoxybenzyl)-4-[2-(4-methoxyphenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl]pyrimidine-2,5-diamine
• Formula: C27 H26 N6 O3
• Calculated formula: C27 H26 N6 O3
• SMILES: n1c(nc(c(c1OC)NCc1ccc(cc1)OC)n1c(nc2ccccc12)c1ccc(cc1)OC)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: 15.8911 ± 0.0013 Å
• b: 9.6209 ± 0.0007 Å
• c: 15.9244 ± 0.0011 Å
• α: 90°
• β: 91.581 ± 0.003°
• γ: 90°
• Cell volume: 2433.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes