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Information card for entry 2020299
Preview
| Coordinates | 2020299.cif |
|---|---|
| Structure factors | 2020299.hkl |
| Original IUCr paper | HTML |
| Common name | TGN-020 |
|---|---|
| Chemical name | 2-Nicotinamido-1,3,4,-thiadiazole |
| Formula | C8 H6 N4 O S |
| Calculated formula | C8 H6 N4 O S |
| SMILES | s1c(NC(=O)c2cccnc2)nnc1 |
| Title of publication | Structural characterization of the aquaporin inhibitor 2-nicotinamido-1,3,4-thiadiazole |
| Authors of publication | Burnett, Marianne E.; Johnston, Hannah M.; Green, Kayla N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| a | 3.7097 ± 0.0003 Å |
| b | 9.5406 ± 0.001 Å |
| c | 22.841 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 808.41 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181872 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020299.cif 2020299.hkl |
| 170374 | 2015-11-18 | cif/ hkl/ Adding structures of 2020299 via cif-deposit CGI script. |
2020299.cif 2020299.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.