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Information card for entry 2019941
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| Coordinates | 2019941.cif |
|---|---|
| Structure factors | 2019941.hkl |
| Original IUCr paper | HTML |
| Common name | niclosamide monohydrate A |
|---|---|
| Chemical name | 5-chloro-<i>N</i>-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide monohydrate |
| Formula | C13 H10 Cl2 N2 O5 |
| Calculated formula | C13 H10 Cl2 N2 O5 |
| SMILES | Clc1c(NC(=O)c2cc(Cl)ccc2O)ccc(N(=O)=O)c1.O |
| 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 | 3.81342 ± 0.00019 Å |
| b | 16.1428 ± 0.0007 Å |
| c | 23.065 ± 0.0011 Å |
| α | 90° |
| β | 92.874 ± 0.002° |
| γ | 90° |
| Cell volume | 1418.08 ± 0.12 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.014 |
| Goodness-of-fit parameter for all reflections | 1.42 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2019941.cif 2019941.hkl |
| 136362 | 2015-05-13 | cif/ hkl/ Adding structures of 2019938, 2019939, 2019940, 2019941 via cif-deposit CGI script. |
2019941.cif 2019941.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.