Information card for entry 2224234

Structure parameters

• Chemical name: 4-(4-Bromo-3-methyl-1<i>H</i>-pyrazol-1-yl)-6-(but-3-ynyloxy)pyrimidine
• Formula: C12 H11 Br N4 O
• Calculated formula: C12 H11 Br N4 O
• SMILES: C#CCCOc1ncnc(c1)n1cc(c(n1)C)Br
• Title of publication: 4-(4-Bromo-3-methyl-1<i>H</i>-pyrazol-1-yl)-6-(but-3-ynyloxy)pyrimidine
• Authors of publication: Heng, Lin-Sen; Li, Yong-Hong; Mei, Xiang-Dong; Ning, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3031
• a: 7.9053 ± 0.0016 Å
• b: 10.045 ± 0.002 Å
• c: 16.807 ± 0.003 Å
• α: 75.34 ± 0.03°
• β: 77.98 ± 0.03°
• γ: 80.78 ± 0.03°
• Cell volume: 1254.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes