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Information card for entry 7151412
Preview
| Coordinates | 7151412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1-OXO-4B,6B-DIYL-S(S)-CYCLIC SULPHITE |
|---|---|
| Chemical name | 1-OXO-4B,6B-DIYL-S(S)-CYCLIC SULPHITE |
| Formula | C15 H24 O4 S |
| Calculated formula | C15 H24 O4 S |
| SMILES | S1(O[C@H]2[C@H]3[C@@](O1)(CCC(=O)[C@@]3(CC[C@H]2C(C)C)C)C)=O |
| Title of publication | Improved microbiological hydroxylation of sesquiterpenoids: semisynthesis, structural determination and biotransformation studies of cyclic sulfite eudesmane derivatives |
| Authors of publication | Andrés García-Granados; María C. Gutiérrez; Francisco Rivas |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 13 |
| Pages of publication | 2314 - 2320 |
| a | 8.519 ± 0.001 Å |
| b | 9.782 ± 0.001 Å |
| c | 18.631 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1552.6 ± 0.3 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
7151412.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7151412.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151412.cif |
| 180300 | 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 7/15/14. |
7151412.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7151412.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151412.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151412.cif |
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Users of the data should acknowledge the original authors of the
structural data.