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Information card for entry 1558441
Preview
| Coordinates | 1558441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cis-3-hydroxy-4a,5,6,7,8,8a-hexahydro- 4H-thiochromene-2-carboxylic acid methyl ester |
|---|---|
| Formula | C11 H16 O3 S |
| Calculated formula | C11 O3 S |
| SMILES | S1C(=C(O)C[C@@H]2CCCC[C@H]12)C(=O)OC.S1C(=C(O)C[C@H]2CCCC[C@@H]12)C(=O)OC |
| Title of publication | A Sulfur-Stabilized Enol |
| Authors of publication | Koskimies, Jorma; Uggla, Rolf; Sundberg, Markku R. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 417 - 422 |
| a | 11.942 ± 0.009 Å |
| b | 5.399 ± 0.001 Å |
| c | 17.503 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1128.5 ± 1 Å3 |
| Ambient diffraction temperature | 290 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.53 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253554 (current) | 2020-06-30 | cif/ Adding structures of 1558441 via cif-deposit CGI script. |
1558441.cif |
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