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Information card for entry 1505259
Preview
| Coordinates | 1505259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H14 I N O3 |
|---|---|
| Calculated formula | C14 H14 I N O3 |
| SMILES | Ic1c(=O)n(C)cc(c2ccc(OC)cc2)c1OC |
| Title of publication | Flexible strategy for differentially 3,5-disubstituted 4-oxypyridin-2(1H)-ones based on site-selective Pd-catalyzed cross-coupling reactions. |
| Authors of publication | Conreaux, David; Bossharth, Emmanuel; Monteiro, Nuno; Desbordes, Philippe; Vors, Jean-Pierre; Balme, Geneviève |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 271 - 274 |
| a | 7.296 ± 0.005 Å |
| b | 26.087 ± 0.005 Å |
| c | 9.364 ± 0.005 Å |
| α | 90° |
| β | 126.758 ± 0.005° |
| γ | 90° |
| Cell volume | 1427.9 ± 1.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for all reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.0308 |
| Weighted residual factors for all reflections included in the refinement | 0.0308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0891 |
| Diffraction radiation wavelength | 0.71069 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. |
1505259.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505259.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505259.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505259.cif |
| 45464 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505259 via cif-deposit CGI script. |
1505259.cif |
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Users of the data should acknowledge the original authors of the
structural data.