Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019615
Preview
| Coordinates | 2019615.cif |
|---|---|
| Structure factors | 2019615.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Chloro-<i>N</i>-(2-chloro-4-nitrophenyl)-2-hydroxybenzenecarboxamide |
|---|---|
| Formula | C14 H12 Cl2 N2 O5 |
| Calculated formula | C14 H12 Cl2 N2 O5 |
| SMILES | Clc1c(NC(=O)c2cc(Cl)ccc2O)ccc(c1)N(=O)=O.OC |
| Title of publication | Niclosamide methanol solvate and niclosamide hydrate: structure, solvent inclusion mode and implications for properties |
| Authors of publication | Harriss, Bethany I.; Wilson, Claire; Radosavljevic Evans, Ivana |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| a | 3.74 ± 0.008 Å |
| b | 17.42 ± 0.04 Å |
| c | 22.18 ± 0.05 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1445 ± 6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.118 |
| Residual factor for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections | 0.1071 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1948 |
| Diffraction radiation wavelength | 0.6889 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019615.cif 2019615.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019615.cif 2019615.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019615.cif 2019615.hkl |
| 120000 | 2014-07-11 | cif/ hkl/ Adding structures of 2019615 via cif-deposit CGI script. |
2019615.cif 2019615.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.