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Information card for entry 7113091
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| Coordinates | 7113091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | BW202W92 R-enantiomer |
|---|---|
| Formula | C12 H12 Cl3 F N4 O3 S |
| Calculated formula | C12 H12 Cl3 F N4 O3 S |
| SMILES | c1(c(Cl)c(Cl)cc(Cl)c1)c1c(CF)[nH+]c(N)nc1N.S(=O)(=O)([O-])C |
| Title of publication | An absolute structure template for a unique voltage-gated sodium channel binding site |
| Authors of publication | Palmer, Rex A.; Potter, Brian S.; Leach, Michael J.; Jenkins, Terence C.; Chowdhry, Babur Z. |
| Journal of publication | MedChemComm |
| Year of publication | 2010 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | 45 |
| a | 8.384 ± 0.002 Å |
| b | 16.984 ± 0.003 Å |
| c | 12.48 ± 0.003 Å |
| α | 90° |
| β | 104.14 ± 0.02° |
| γ | 90° |
| Cell volume | 1723.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7113091.cif |
| 180244 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30. |
7113091.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7113091.cif |
| 112400 | 2014-05-01 | cif/ Adding structures of 7113091, 7113092 via cif-deposit CGI script. |
7113091.cif |
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Users of the data should acknowledge the original authors of the
structural data.