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Information card for entry 4025759
Preview
| Coordinates | 4025759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 O4 |
|---|---|
| Calculated formula | C17 H16 O4 |
| SMILES | C(=O)(CC(C(=O)O)c1ccc(cc1)OC)c1ccccc1 |
| Title of publication | Formation of γ-Oxoacids and 1H-Pyrrol-2(5H)-ones from α,β-Unsaturated Ketones and Ethyl Nitroacetate |
| Authors of publication | Maialen Aginagalde; Tamara Bello; Carme Masdeu; Yosu Vara; Ana Arrieta; Fernando P. Cossío |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 7435 - 7438 |
| a | 14.8492 ± 0.0003 Å |
| b | 5.8247 ± 0.0001 Å |
| c | 16.4716 ± 0.0003 Å |
| α | 90° |
| β | 97.916 ± 0.002° |
| γ | 90° |
| Cell volume | 1411.09 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025759.cif |
| 178436 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/57. |
4025759.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025759.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025759.cif |
| 11564 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025759 via cif-deposit CGI script. |
4025759.cif |
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Users of the data should acknowledge the original authors of the
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