Information card for entry 2020321

Structure parameters

• Chemical name: (RS)-9-chloro-7-methyl-2,3,7,8-tetrahydro-1H-pyrimido[5',4':6,7]azepino[3,2,1-ij]-quinoline
• Formula: C16 H16 Cl N3
• Calculated formula: C16 H16 Cl N3
• SMILES: C1CCc2c3c(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: 8.184 ± 0.001 Å
• b: 9.5399 ± 0.0012 Å
• c: 10.2185 ± 0.0019 Å
• α: 104.471 ± 0.007°
• β: 101.049 ± 0.006°
• γ: 111.324 ± 0.005°
• Cell volume: 683.4 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes