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Information card for entry 1507848
Preview
| Coordinates | 1507848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 Br O4 |
|---|---|
| Calculated formula | C17 H15 Br O4 |
| SMILES | COC(=O)[C@]12CCC[C@@]1(O)Oc1ccc3cc(ccc3c21)Br.COC(=O)[C@@]12CCC[C@]1(O)Oc1ccc3cc(ccc3c21)Br |
| 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 | 10.86 ± 0.003 Å |
| b | 17.451 ± 0.005 Å |
| c | 8.049 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1525.4 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0985 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| 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. |
1507848.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. |
1507848.cif |
| 113475 | 2014-05-12 | cif/ Updating files of 1507847, 1507848, 1507849, 1507850 Original log message: Adding full bibliography for 1507847--1507850.cif. |
1507848.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507848.cif |
| 62334 | 2012-07-07 | cif/ Adding structures of 1507848 via cif-deposit CGI script. |
1507848.cif |
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Users of the data should acknowledge the original authors of the
structural data.