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Information card for entry 1506083
Preview
| Coordinates | 1506083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H10 O3 |
|---|---|
| Calculated formula | C8 H10 O3 |
| SMILES | C1(=O)C[C@H]2[C@H](CC1)OC(=O)C2.C1(=O)C[C@@H]2[C@@H](CC1)OC(=O)C2 |
| Title of publication | Cis and trans selective 1,4-addition of a lithium dithioester enolate to 4-O-TBS-2-cyclohexenone. |
| Authors of publication | Spivey, Alan C.; Martin, Laetitia J.; Grainger, Damian M.; Ortner, Jörg; White, Andrew J. P. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 18 |
| Pages of publication | 3891 - 3894 |
| a | 10.921 ± 0.003 Å |
| b | 6.2036 ± 0.0017 Å |
| c | 11.144 ± 0.003 Å |
| α | 90° |
| β | 96.59 ± 0.02° |
| γ | 90° |
| Cell volume | 750 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0982 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 1.54248 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1506083.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. |
1506083.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506083.cif |
| 47983 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506082, 1506083 via cif-deposit CGI script. |
1506083.cif |
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Users of the data should acknowledge the original authors of the
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