Information card for entry 2223049

Structure parameters

• Chemical name: (<i>RS</i>)-(2-Bromo-4-fluoroanilino)[2-(4,6-dimethoxypyrimidin-2- yloxy)phenyl]acetonitrile
• Formula: C20 H16 Br F N4 O3
• Calculated formula: C20 H16 Br F N4 O3
• SMILES: Brc1c(ccc(c1)F)NC(c1c(cccc1)Oc1nc(cc(n1)OC)OC)C#N
• Title of publication: (<i>RS</i>)-(2-Bromo-4-fluoroanilino)[2-(4,6-dimethoxypyrimidin-2-yloxy)phenyl]acetonitrile
• Authors of publication: Li, Yuan-xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2295 - o2296
• a: 8.9131 ± 0.0004 Å
• b: 10.6646 ± 0.0004 Å
• c: 11.7804 ± 0.0005 Å
• α: 67.235 ± 0.001°
• β: 82.088 ± 0.001°
• γ: 81.277 ± 0.002°
• Cell volume: 1016.77 ± 0.07 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes