Information card for entry 2021023

Structure parameters

• Chemical name: <i>N</i>,2,6,11-Tetramethyl-<i>N</i>-phenyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-4-amine
• Formula: C22 H24 N4
• Calculated formula: C22 H24 N4
• SMILES: n1c(nc(c2CC(c3ccccc3N(c12)C)C)N(c1ccccc1)C)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: 11.202 ± 0.0019 Å
• b: 16.609 ± 0.003 Å
• c: 19.85 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3693.2 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes