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Information card for entry 2018169
Preview
| Coordinates | 2018169.cif |
|---|---|
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018169.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018169.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018169.cif |
| 23277 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018169, 2018170 via cif-deposit CGI script. |
2018169.cif |
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