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Information card for entry 7152455
Preview
| Coordinates | 7152455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H9 Cl O3 |
|---|---|
| Calculated formula | C7 H9 Cl O3 |
| SMILES | C1(=O)C=C(Cl)[C@H](O)[C@H](O)[C@@H]1C |
| Title of publication | Structure, stereochemistry and synthesis of enantiopure cyclohexenone cis-diol bacterial metabolites derived from phenols. |
| Authors of publication | Boyd, Derek R.; Sharma, Narain D.; Malone, John F.; McIntyre, Peter B. A.; Stevenson, Paul J.; Allen, Christopher C. R.; Kwit, Marcin; Gawronski, Jacek |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 30 |
| Pages of publication | 6217 - 6229 |
| a | 12.125 ± 0.002 Å |
| b | 4.8704 ± 0.0015 Å |
| c | 14.1 ± 0.003 Å |
| α | 90° |
| β | 92.283 ± 0.006° |
| γ | 90° |
| Cell volume | 832 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152455.cif |
| 180310 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24. |
7152455.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152455.cif |
| 64386 | 2012-08-12 | cif/ Adding structures of 7152453, 7152454, 7152455 via cif-deposit CGI script. |
7152455.cif |
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Users of the data should acknowledge the original authors of the
structural data.