Information card for entry 2212253

Structure parameters

• Chemical name: 2-[1-(4,6-Dimethoxypyrimidin-2-yl)-1H-pyrazol-3-yl]phenol
• Formula: C15 H14 N4 O3
• Calculated formula: C15 H14 N4 O3
• SMILES: c1(ccccc1c1ccn(c2nc(cc(n2)OC)OC)n1)O
• Title of publication: 2-[1-(4,6-Dimethoxypyrimidin-2-yl)-1<i>H</i>-pyrazol-3-yl]phenol
• Authors of publication: Yuan-Xiang Li; Ya-Zhou Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o873 - o874
• a: 8.1971 ± 0.0009 Å
• b: 11.1416 ± 0.0012 Å
• c: 16.0917 ± 0.0017 Å
• α: 90°
• β: 98.538 ± 0.002°
• γ: 90°
• Cell volume: 1453.3 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes