Information card for entry 2020320

Structure parameters

• Chemical name: (RS)-8-chloro-6-methyl-1,2,6,7-tetrahydropyrimido[5',4':6,7]azepino[3,2,1-hi]indole
• Formula: C15 H14 Cl N3
• Calculated formula: C15 H14 Cl N3
• SMILES: C1Cc2c3c(ccc2)C(Cc2c(Cl)ncnc2N13)C
• Title of publication: Similar molecular constitutions but different conformations and different supramolecular assemblies in two related fused tetracyclic benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine derivatives
• 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: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 52 - 56
• a: 6.625 ± 0.0003 Å
• b: 22.4796 ± 0.0013 Å
• c: 8.6355 ± 0.0004 Å
• α: 90°
• β: 100.61 ± 0.003°
• γ: 90°
• Cell volume: 1264.07 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes