Information card for entry 2020451

Structure parameters

• Chemical name: <i>N</i>-Benzyl-7-methyl-2,3,7,8-tetrahydro-1<i>H</i>-\ pyrimido[5',4':6,7]azepino[3,2,1-<i>ij</i>]quinolin-9-amine
• Formula: C23 H24 N4
• Calculated formula: C23 H24 N4
• SMILES: C1CCc2c3c(ccc2)C(Cc2c(ncnc2N13)NCc1ccccc1)C
• Title of publication: Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly
• Authors of publication: Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 346 - 357
• a: 15.083 ± 0.003 Å
• b: 27.563 ± 0.004 Å
• c: 8.8681 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3686.8 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes