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Information card for entry 1504615
Preview
| Coordinates | 1504615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H17 N O3 S |
|---|---|
| Calculated formula | C13 H17 N O3 S |
| SMILES | S(=O)(=O)(N1C[C@H]2O[C@]2([C@H]1C)C)c1ccc(cc1)C |
| Title of publication | Epoxy-annulations by reactions of alpha-amido ketones with vinyl sulfonium salts. Reagent versus substrate control and kinetic resolution. |
| Authors of publication | Unthank, Matthew G.; Tavassoli, Bahareh; Aggarwal, Varinder K. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 1501 - 1504 |
| a | 7.9661 ± 0.0015 Å |
| b | 8.8334 ± 0.0017 Å |
| c | 18.602 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1309 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.1353 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71074 Å |
| Diffraction radiation type | MoKα |
| 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. |
1504615.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504615.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. |
1504615.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504615.cif |
| 42227 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504615 via cif-deposit CGI script. |
1504615.cif |
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Users of the data should acknowledge the original authors of the
structural data.