Information card for entry 2021024

Structure parameters

• Chemical name: 5-Allyl-6-(1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)-<i>N</i>-methyl-<i>N</i>-(4-methylphenyl)pyrimidin-4-amine
• Formula: C22 H21 N5
• Calculated formula: C22 H21 N5
• Title of publication: A concise, efficient and versatile synthesis of amino-substituted benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines: synthesis and spectroscopic characterization, together with the molecular and supramolecular structures of three products and one intermediate
• Authors of publication: Acosta Quintero, Lina M.; Burgos, Isidro; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 9.425 ± 0.002 Å
• b: 11.184 ± 0.003 Å
• c: 17.321 ± 0.006 Å
• α: 90°
• β: 101.091 ± 0.011°
• γ: 90°
• Cell volume: 1791.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes