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Information card for entry 2241840
Preview
| Coordinates | 2241840.cif |
|---|---|
| Structure factors | 2241840.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Acetyl-4-(3-hydroxy-3,3-dimethyl-1-propynyl)phenol |
|---|---|
| Formula | C13 H14 O3 |
| Calculated formula | C13 H14 O3 |
| SMILES | Oc1c(cc(cc1)C#CC(O)(C)C)C(=O)C |
| Title of publication | Crystal structures of 2-acetyl-4-ethynylphenol and 2-acetyl-4-(3-hydroxy-3,3-dimethyl-1-propynyl)phenol |
| Authors of publication | Hübscher, Jörg; Rosin, Robert; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 1370 - 1373 |
| a | 22.5787 ± 0.0006 Å |
| b | 16.9306 ± 0.0004 Å |
| c | 9.2849 ± 0.0002 Å |
| α | 90° |
| β | 101.815 ± 0.001° |
| γ | 90° |
| Cell volume | 3474.15 ± 0.14 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0989 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| 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. |
2241840.cif 2241840.hkl |
| 186181 | 2016-09-06 | cif/ hkl/ Adding structures of 2241839, 2241840 via cif-deposit CGI script. |
2241840.cif 2241840.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.