Information card for entry 2018169

Structure parameters

• Chemical name: 3-(2-amino-6-chloropyrimidin-4-yl)-1,1-dimethylprop-2-yn-1-ol monohydrate
• Formula: C9 H12 Cl N3 O2
• Calculated formula: C9 H12 Cl N3 O2
• SMILES: Clc1nc(N)nc(c1)C#CC(O)(C)C.O
• Title of publication: Supramolecular structures constructed by 3-(2-amino-6-chloropyrimidin-4-yl)-1,1-dimethylprop-2-yn-1-ol monohydrate and 3-[2-amino-6-(3-hydroxy-3,3-dimethylprop-1-yn-1-yl)pyrimidin-4-yl]-1,1-dimethylprop-2-yn-1-ol
• Authors of publication: Cheng, Yuan; Chen, Lu-Sheng; Liu, Qi-Kui; Wu, Jun; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o244 - o248
• a: 6.0021 ± 0.0015 Å
• b: 11.003 ± 0.003 Å
• c: 16.96 ± 0.004 Å
• α: 90°
• β: 92.566 ± 0.004°
• γ: 90°
• Cell volume: 1118.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No