Information card for entry 2011682

Structure parameters

• Chemical name: 4-(3'-Hydroxyphenyl)-amino-6,7 -dimethoxyquinazoline
• Formula: C16 H16 Cl N3 O3
• Calculated formula: C16 H16 Cl N3 O3
• SMILES: [Cl-].Oc1cccc(Nc2nc[nH+]c3c2cc(OC)c(OC)c3)c1
• Title of publication: 4-[(3-Bromo-4-hydroxyphenyl)amino]-6,7-dimethoxyquinazolin-1-ium chloride methanol solvate and 4-[(3-hydroxyphenyl)amino]-6,7-dimethoxy-1-quinazolinium chloride
• Authors of publication: Ghosh, Sutapa; Jennisen, Jason D.; Liu, Xing-Ping; Uckun, Fatih M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 76 - 78
• a: 9.4851 ± 0.0007 Å
• b: 10.3688 ± 0.0008 Å
• c: 15.9106 ± 0.0012 Å
• α: 90.954 ± 0.001°
• β: 99.108 ± 0.001°
• γ: 95.438 ± 0.001°
• Cell volume: 1537.3 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes