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Information card for entry 4126139
Preview
| Coordinates | 4126139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H10 N2 O4 S |
|---|---|
| Calculated formula | C15 H10 N2 O4 S |
| SMILES | S1(=O)(=O)N(C(=O)Oc2ccc(C#N)cc12)Cc1ccccc1 |
| Title of publication | Design of Benzoxathiazin-3-one 1,1-Dioxides as a New Class of Irreversible Serine Hydrolase Inhibitors: Discovery of a Uniquely Selective PNPLA4 Inhibitor. |
| Authors of publication | Kornahrens, Anne F.; Cognetta, 3rd, Armand B; Brody, Daniel M.; Matthews, Megan L.; Cravatt, Benjamin F.; Boger, Dale L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 20 |
| Pages of publication | 7052 - 7061 |
| a | 7.3868 ± 0.0002 Å |
| b | 11.9333 ± 0.0004 Å |
| c | 15.7316 ± 0.0004 Å |
| α | 90° |
| β | 98.146 ± 0.001° |
| γ | 90° |
| Cell volume | 1372.73 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126139.cif |
| 197275 | 2017-06-04 | cif/ Adding structures of 4126139 via cif-deposit CGI script. |
4126139.cif |
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Users of the data should acknowledge the original authors of the
structural data.