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Information card for entry 1543779
Preview
| Coordinates | 1543779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 N2 O4 S |
|---|---|
| Calculated formula | C15 H16 N2 O4 S |
| SMILES | s1c(nc(=O)c(O)c1)c1c(NC(=O)OC(C)(C)C)cccc1 |
| Title of publication | One-Pot Synthesis of 5-Hydroxy-4H-1,3-thiazin-4-ones: Structure Revision, Synthesis, and NMR Shift Dependence of Thiasporine A. |
| Authors of publication | Seitz, Tobias; Fu, Peng; Haut, Franz-Lucas; Adam, Lutz; Habicht, Marija; Lentz, Dieter; MacMillan, John B.; Christmann, Mathias |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 13 |
| Pages of publication | 3070 - 3073 |
| a | 9.9165 ± 0.0014 Å |
| b | 12.3529 ± 0.0018 Å |
| c | 13.2009 ± 0.0019 Å |
| α | 106.393 ± 0.004° |
| β | 94.388 ± 0.004° |
| γ | 95.96 ± 0.004° |
| Cell volume | 1533.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.229 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543779.cif |
| 184869 | 2016-08-05 | cif/ Adding structures of 1543779 via cif-deposit CGI script. |
1543779.cif |
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Users of the data should acknowledge the original authors of the
structural data.