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Information card for entry 2242132
Preview
| Coordinates | 2242132.cif |
|---|---|
| Structure factors | 2242132.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Chloro-5-(3-hydroxy-3-methylbut-1-yn-1-yl)pyrimidine |
|---|---|
| Formula | C9 H9 Cl N2 O |
| Calculated formula | C9 H9 Cl N2 O |
| SMILES | Clc1ncc(cn1)C#CC(O)(C)C |
| Title of publication | Crystal structure of 2-chloro-5-(3-hydroxy-3-methylbut-1-yn-1-yl)pyrimidine |
| Authors of publication | Hübscher, Jörg; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1172 - 1174 |
| a | 7.5555 ± 0.0003 Å |
| b | 13.0278 ± 0.0007 Å |
| c | 9.7397 ± 0.0005 Å |
| α | 90° |
| β | 91.767 ± 0.002° |
| γ | 90° |
| Cell volume | 958.24 ± 0.08 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242132.cif 2242132.hkl |
| 199110 | 2017-07-25 | cif/ hkl/ Adding structures of 2242132 via cif-deposit CGI script. |
2242132.cif 2242132.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.