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Information card for entry 1507395
Preview
| Coordinates | 1507395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H13 Cl O2 |
|---|---|
| Calculated formula | C13 H13 Cl O2 |
| SMILES | Cl/C(=C1\C(=O)OC1C(C)C)c1ccccc1 |
| Title of publication | Mild and efficient synthesis of (Z)-alpha-chloroalkylidene-beta-lactones via the PdCl2-catalyzed cyclocarbonylation of 2-alkynols. |
| Authors of publication | Ma, Shengming; Wu, Bin; Zhao, Shimin |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 23 |
| Pages of publication | 4429 - 4432 |
| a | 9.8786 ± 0.0013 Å |
| b | 18.626 ± 0.002 Å |
| c | 13.562 ± 0.0017 Å |
| α | 90° |
| β | 101.777 ± 0.003° |
| γ | 90° |
| Cell volume | 2442.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1205 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.806 |
| 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. |
1507395.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. |
1507395.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. |
1507395.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507395.cif |
| 53888 | 2012-04-20 | cif/ Adding structures of 1507395 via cif-deposit CGI script. |
1507395.cif |
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Users of the data should acknowledge the original authors of the
structural data.