Information card for entry 2223805

Structure parameters

• Chemical name: 4-(But-3-ynyloxy)-6-(4-iodo-1<i>H</i>-pyrazol-1-yl)pyrimidine
• Formula: C11 H9 I N4 O
• Calculated formula: C11 H9 I N4 O
• SMILES: Ic1cnn(c1)c1ncnc(OCCC#C)c1
• Title of publication: 4-(But-3-ynyloxy)-6-(4-iodo-1<i>H</i>-pyrazol-1-yl)pyrimidine
• Authors of publication: Li, Yong-Hong; Xie, Ru-Liang; Zhang, Tao; Mei, Xiang-Dong; Ning, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2937
• a: 19.511 ± 0.004 Å
• b: 4.267 ± 0.0009 Å
• c: 15.129 ± 0.003 Å
• α: 90°
• β: 109.18 ± 0.03°
• γ: 90°
• Cell volume: 1189.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0304
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes