Information card for entry 2021733

Structure parameters

• Chemical name: 2-Amino-4-(4-fluorophenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-3-ium chloride
• Formula: C19 H19 Cl F N3 O
• Calculated formula: C19 H19 Cl F N3 O
• SMILES: c1c(ccc2CCC3=C(c12)[NH+]=C(NC3c1ccc(cc1)F)N)OC.[Cl-]
• Title of publication: Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-2-amine derivatives
• Authors of publication: Sun, Yue; Gao, Zhongfei; Wang, Chunhua; Hou, Guige
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 8.7725 ± 0.0009 Å
• b: 11.9161 ± 0.001 Å
• c: 17.1473 ± 0.0015 Å
• α: 90°
• β: 102.626 ± 0.01°
• γ: 90°
• Cell volume: 1749.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes