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Information card for entry 1552487
Preview
| Coordinates | 1552487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,6-difluoro-4-({2-fluoro-6-({methyl(isopropyl)amino}methyl)benzyl}amino)- N-(1,3-thiazol-4-yl)benzenesulfonamide |
|---|---|
| Formula | C21 H23 F3 N4 O2 S2 |
| Calculated formula | C21 H23 F3 N4 O2 S2 |
| Title of publication | Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective Na<sub>V</sub>1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy. |
| Authors of publication | Focken, Thilo; Burford, Kristen; Grimwood, Michael E.; Zenova, Alla; Andrez, Jean-Christophe; Gong, Wei; Wilson, Michael; Taron, Matt; Decker, Shannon; Lofstrand, Verner; Chowdhury, Sultan; Shuart, Noah; Lin, Sophia; Goodchild, Samuel J.; Young, Clint; Soriano, Maegan; Tari, Parisa K.; Waldbrook, Matthew; Nelkenbrecher, Karen; Kwan, Rainbow; Lindgren, Andrea; de Boer, Gina; Lee, Stephanie; Sojo, Luis; DeVita, Robert J.; Cohen, Charles J.; Wesolowski, Steven S.; Johnson, Jr, J P; Dehnhardt, Christoph M.; Empfield, James R. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2019 |
| a | 17.147 ± 0.0003 Å |
| b | 12.1241 ± 0.0002 Å |
| c | 21.6325 ± 0.0004 Å |
| α | 90° |
| β | 97.3465 ± 0.0007° |
| γ | 90° |
| Cell volume | 4460.3 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0324 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552487.cif |
| 219591 | 2019-10-28 | cif/ Adding structures of 1552487 via cif-deposit CGI script. |
1552487.cif |
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