Information card for entry 2234235

Structure parameters

• Chemical name: 4-(4-Amino-2-fluorophenoxy)-7-methoxyquinazolin-6-ol methanol monosolvate
• Formula: C16 H16 F N3 O4
• Calculated formula: C16 H16 F N3 O4
• SMILES: COc1c(cc2c(c1)ncnc2Oc1c(cc(cc1)N)F)O.CO
• Title of publication: 4-(4-Amino-2-fluorophenoxy)-7-methoxyquinazolin-6-ol methanol monosolvate
• Authors of publication: Huang, Wei; Tan, Aimin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1149
• a: 8.723 ± 0.002 Å
• b: 8.921 ± 0.002 Å
• c: 11.5 ± 0.003 Å
• α: 70.925 ± 0.004°
• β: 69.94 ± 0.004°
• γ: 77.273 ± 0.004°
• Cell volume: 788.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1136
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes