Information card for entry 2011389

Structure parameters

• Chemical name: 4-(4'-hydroxyphenyl)-amino-6,7-dimethoxyquinazoline
• Formula: C17 H20 Cl N3 O4
• Calculated formula: C17 H20 Cl N3 O4
• SMILES: [Cl-].O(c1cc2c(nc[nH+]c2cc1OC)Nc1ccc(O)cc1)C.OC
• Title of publication: An inhibitor of Janus kinase 3: 4-(4-hydroxyphenylamino)-6,7-dimethoxyquinazolin-1-ium chloride methanol solvate
• Authors of publication: Sudbeck, Elise A.; Jennissen, Jason D.; Liu, Xing-Ping; Uckun, Fatih M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1282 - 1283
• a: 7.4128 ± 0.0007 Å
• b: 10.7752 ± 0.001 Å
• c: 22.337 ± 0.002 Å
• α: 90°
• β: 97.538 ± 0.002°
• γ: 90°
• Cell volume: 1768.7 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes