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Information card for entry 2019938
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| Coordinates | 2019938.cif |
|---|---|
| Structure factors | 2019938.hkl |
| Original IUCr paper | HTML |
| Common name | niclosamide |
|---|---|
| Chemical name | 5-chloro-<i>N</i>-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide |
| Formula | C13 H8 Cl2 N2 O4 |
| Calculated formula | C13 H8 Cl2 N2 O4 |
| SMILES | Clc1c(NC(=O)c2cc(Cl)ccc2O)ccc(N(=O)=O)c1 |
| Title of publication | Expanding the structural landscape of niclosamide: a high <i>Z</i>' polymorph, two new solvates and monohydrate H~<i>A~</i> |
| Authors of publication | Sovago, Ioana; Bond, Andrew D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 394 - 401 |
| a | 15.304 ± 0.0005 Å |
| b | 12.9458 ± 0.0004 Å |
| c | 26.6596 ± 0.0009 Å |
| α | 90° |
| β | 92.282 ± 0.002° |
| γ | 90° |
| Cell volume | 5277.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019938.cif 2019938.hkl |
| 136362 | 2015-05-13 | cif/ hkl/ Adding structures of 2019938, 2019939, 2019940, 2019941 via cif-deposit CGI script. |
2019938.cif 2019938.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.