Information card for entry 2216494

Structure parameters

• Chemical name: 2-{3-[2-(2,6-Difluorobenzyloxy)phenyl]-1H-pyrazol-1-yl}-4,6-dimethoxypyrimidine
• Formula: C22 H18 F2 N4 O3
• Calculated formula: C22 H18 F2 N4 O3
• SMILES: COc1cc(nc(n1)n1ccc(c2ccccc2OCc2c(cccc2F)F)n1)OC
• Title of publication: 2-{3-[2-(2,6-Difluorobenzyloxy)phenyl]-1<i>H</i>-pyrazol-1-yl}-4,6-dimethoxypyrimidine
• Authors of publication: Yuanxiang Li; Chunping He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4856 - o4856
• a: 30.6872 ± 0.0017 Å
• b: 7.4261 ± 0.0004 Å
• c: 17.7703 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4049.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes