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Information card for entry 1507746
Preview
| Coordinates | 1507746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H42 O4 S3 Si |
|---|---|
| Calculated formula | C28 H42 O4 S3 Si |
| SMILES | S(=O)(=O)([C@]12C=CC[C@@H](O[Si](C(C)(C)C)(C)C)[C@@H]2C2(SCCCS2)C[C@H]1[C@H](C(=O)C)C)c1ccccc1.S(=O)(=O)([C@@]12C=CC[C@H](O[Si](C(C)(C)C)(C)C)[C@H]2C2(SCCCS2)C[C@@H]1[C@@H](C(=O)C)C)c1ccccc1 |
| Title of publication | Intramolecular Methylation of an Allyl Sulfone via Lithium Alkoxyaluminate; Application to the Enantioselective Synthesis of the CD Ring of Vitamin D(3). |
| Authors of publication | Sikervar, Vikas; Fuchs, Philip L. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2922 - 2924 |
| a | 10.5036 ± 0.0004 Å |
| b | 23.9728 ± 0.0011 Å |
| c | 12.1982 ± 0.0007 Å |
| α | 90° |
| β | 106.159 ± 0.003° |
| γ | 90° |
| Cell volume | 2950.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 0.02 K |
| Ambient diffraction temperature | 150 ± 0.02 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.173 |
| Weighted residual factors for all reflections included in the refinement | 0.176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CU-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1507746.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507746.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507746.cif |
| 59835 | 2012-06-13 | cif/ Adding structures of 1507746 via cif-deposit CGI script. |
1507746.cif |
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