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Information card for entry 2241839
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| Coordinates | 2241839.cif |
|---|---|
| Structure factors | 2241839.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Acetyl-4-ethynylphenol |
|---|---|
| Formula | C10 H8 O2 |
| Calculated formula | C10 H8 O2 |
| SMILES | Oc1c(cc(cc1)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 | 6.9725 ± 0.0001 Å |
| b | 7.3174 ± 0.0001 Å |
| c | 8.9189 ± 0.0002 Å |
| α | 69.241 ± 0.001° |
| β | 79.975 ± 0.001° |
| γ | 70.127 ± 0.001° |
| Cell volume | 399.422 ± 0.012 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186181 (current) | 2016-09-06 | cif/ hkl/ Adding structures of 2241839, 2241840 via cif-deposit CGI script. |
2241839.cif 2241839.hkl |
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Users of the data should acknowledge the original authors of the
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