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Information card for entry 7113091
Preview
Coordinates | 7113091.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | BW202W92 R-enantiomer |
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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 |
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The link is: https://www.crystallography.net/7113091.html
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Users of the data should acknowledge the original authors of the
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