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Information card for entry 4022670
Preview
| Coordinates | 4022670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3B-acetoxy-4A,5A,7A,11B-H-eudesman-6A,12-diyl-S(S)-cyclic-sulfite |
|---|---|
| Formula | C17 H28 O5 S |
| Calculated formula | C17 H28 O5 S |
| SMILES | S1(O[C@@H]2[C@H]3[C@H]([C@@H](OC(=O)C)CC[C@@]3(CC[C@H]2[C@@H](CO1)C)C)C)=O |
| Title of publication | Seven-Membered Cyclic Sulfite Eudesmane Derivatives: Partial Synthesis, Structural Determination, and Enzymatic Resolution |
| Authors of publication | Andrés García-Granados; Andrés Parra; Francisco Rivas; Alejandro J. Segovia |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 643 - 646 |
| a | 8.6727 ± 0.0005 Å |
| b | 9.3435 ± 0.0005 Å |
| c | 11.1483 ± 0.0006 Å |
| α | 90° |
| β | 91.375 ± 0.001° |
| γ | 90° |
| Cell volume | 903.12 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0423 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4022670.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022670.cif |
| 178405 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/26. |
4022670.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022670.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022670.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022670.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022670.cif |
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Users of the data should acknowledge the original authors of the
structural data.