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Information card for entry 1507849
Preview
| Coordinates | 1507849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H12 O3 |
|---|---|
| Calculated formula | C20 H12 O3 |
| SMILES | c12ccc3ccccc3c1C1(Cc3ccccc3C1=O)C(=O)O2 |
| Title of publication | Ligand-controlled iron-catalyzed coupling of α-substituted β-ketoesters with phenols. |
| Authors of publication | Parnes, Regev; Kshirsagar, Umesh A.; Werbeloff, Aviya; Regev, Clil; Pappo, Doron |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3324 - 3327 |
| a | 28.802 ± 0.003 Å |
| b | 6.2913 ± 0.0009 Å |
| c | 20.598 ± 0.002 Å |
| α | 90° |
| β | 129.118 ± 0.005° |
| γ | 90° |
| Cell volume | 2895.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1172 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1501 |
| Weighted residual factors for all reflections included in the refinement | 0.2199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507849.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507849.cif |
| 113475 | 2014-05-12 | cif/ Updating files of 1507847, 1507848, 1507849, 1507850 Original log message: Adding full bibliography for 1507847--1507850.cif. |
1507849.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507849.cif |
| 62335 | 2012-07-07 | cif/ Adding structures of 1507849 via cif-deposit CGI script. |
1507849.cif |
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Users of the data should acknowledge the original authors of the
structural data.