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Information card for entry 1518642
Preview
| Coordinates | 1518642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H12 O3 |
|---|---|
| Calculated formula | C13 H12 O3 |
| SMILES | O=C1OCC(=C\CO)/C(=C1)c1ccccc1 |
| Title of publication | Fully Substituted Pyranones via Quasi-Heterogeneous Genuinely Ligand-Free Migita-Stille Coupling of Iodoacrylates. |
| Authors of publication | Kratochvíl, Jiří; Novák, Zdeněk; Ghavre, Mukund; Nováková, Lucie; R°užička, Aleš; Kuneš, Jiří; Pour, Milan |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 3 |
| Pages of publication | 520 - 523 |
| a | 9.562 ± 0.0005 Å |
| b | 10.2591 ± 0.0006 Å |
| c | 10.618 ± 0.0003 Å |
| α | 87.713 ± 0.004° |
| β | 85.512 ± 0.004° |
| γ | 88.206 ± 0.005° |
| Cell volume | 1037.16 ± 0.09 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518642.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. |
1518642.cif |
| 132995 | 2015-03-04 | cif/ Updating files of 1518642 Original log message: Adding full bibliography for 1518642.cif. |
1518642.cif |
| 130868 | 2015-02-04 | cif/ Adding structures of 1518642 via cif-deposit CGI script. |
1518642.cif |
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Users of the data should acknowledge the original authors of the
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