Information card for entry 2020450

Structure parameters

• Chemical name: <i>N</i>-Benzyl-6-methyl-1,2,6,7-tetrahydropyrimido\ [5',4':6,7]azepino[3,2,1-<i>hi</i>]indol-8-amine
• Formula: C22 H22 N4
• Calculated formula: C22 H22 N4
• SMILES: C1Cc2c3c(ccc2)[C@@H](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: 7.7594 ± 0.0004 Å
• b: 8.5383 ± 0.0006 Å
• c: 13.4525 ± 0.0008 Å
• α: 90°
• β: 100.483 ± 0.003°
• γ: 90°
• Cell volume: 876.38 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes