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Information card for entry 7052807
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| Coordinates | 7052807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-acetyl-4-oxopentanoic acid |
|---|---|
| Chemical name | 3-acetyl-4-oxopentanoic acid |
| Formula | C7 H10 O4 |
| Calculated formula | C7 H10 O4 |
| SMILES | O=C(O)CC(C(=O)C)C(=O)C |
| Title of publication | Solvent effect on keto–enol tautomerism in a new β-diketone: a comparison between experimental data and different theoretical approaches |
| Authors of publication | Ferrari, Erika; Saladini, Monica; Pignedoli, Francesca; Spagnolo, Ferdinando; Benassi, Rois |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 12 |
| Pages of publication | 2840 |
| a | 7.5153 ± 0.0003 Å |
| b | 12.426 ± 0.0004 Å |
| c | 8.7794 ± 0.0003 Å |
| α | 90° |
| β | 90.94 ± 0.002° |
| γ | 90° |
| Cell volume | 819.75 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0647 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1485 |
| Weighted residual factors for all reflections included in the refinement | 0.1718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.772 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052807.cif |
| 180082 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052807.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7052807.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052807.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052807.cif |
| 31367 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7052807 via cif-deposit CGI script. |
7052807.cif |
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