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Information card for entry 2242733
Preview
| Coordinates | 2242733.cif |
|---|---|
| Structure factors | 2242733.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Carboxine Form I |
|---|---|
| Chemical name | 6-Methyl-<i>N</i>-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide |
| Formula | C12 H13 N O2 S |
| Calculated formula | C12 H13 N O2 S |
| SMILES | S1C(=C(OCC1)C)C(=O)Nc1ccccc1 |
| Title of publication | Two polymorphic forms of the oxathiin systemic fungicide active carboxine |
| Authors of publication | Frampton, Christopher S.; Frampton, Eleanor S.; Thomson, Paul A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1741 - 1745 |
| a | 5.1669 ± 0.0002 Å |
| b | 14.0781 ± 0.0005 Å |
| c | 15.5152 ± 0.0005 Å |
| α | 82.596 ± 0.003° |
| β | 80.552 ± 0.003° |
| γ | 80.463 ± 0.003° |
| Cell volume | 1091.87 ± 0.07 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242733.cif 2242733.hkl |
| 211894 | 2018-11-10 | cif/ hkl/ Adding structures of 2242733, 2242734 via cif-deposit CGI script. |
2242733.cif 2242733.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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Users of the data should acknowledge the original authors of the
structural data.