Information card for entry 2226396

Structure parameters

• Chemical name: <i>N</i>-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazolin-4-amine
• Formula: C21 H14 Cl F I N3 O
• Calculated formula: C21 H14 Cl F I N3 O
• SMILES: Ic1ccc2ncnc(Nc3ccc(OCc4cc(F)ccc4)c(Cl)c3)c2c1
• Title of publication: <i>N</i>-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazolin-4-amine
• Authors of publication: Cai, Zhi-Qiang; Liu, Jing-Guo; Zhou, Wei-Wei; Li, Yi-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1810
• a: 13.128 ± 0.003 Å
• b: 7.6293 ± 0.0015 Å
• c: 18.898 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1892.8 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes