Information card for entry 2021026

Structure parameters

• Chemical name: 6,7,9,11-Tetramethyl-4-(5-methyl-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine
• Formula: C24 H25 N5
• Calculated formula: C24 H25 N5
• SMILES: n1cnc(c2CC(c3c(cc(cc3N(c12)C)C)C)C)n1cnc2cc(ccc12)C
• 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: 9.7866 ± 0.0013 Å
• b: 10.2122 ± 0.0015 Å
• c: 10.9551 ± 0.0014 Å
• α: 97.816 ± 0.009°
• β: 112.433 ± 0.008°
• γ: 94.149 ± 0.008°
• Cell volume: 993.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes