Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4506748
Preview
| Coordinates | 4506748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Niclosamide |
|---|---|
| Chemical name | 2,5-dichloro-4-nitrosalicylanilide ? |
| Formula | C13 H8 Cl2 N2 O4 |
| Calculated formula | C13 H8 Cl2 N2 O4 |
| SMILES | Clc1c(NC(=O)c2c(O)ccc(Cl)c2)ccc(N(=O)=O)c1 |
| Title of publication | Pharmaceutical Cocrystals of Niclosamide |
| Authors of publication | Sanphui, Palash; Kumar, S. Sudalai; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 4588 |
| a | 13.485 ± 0.002 Å |
| b | 7.0669 ± 0.0011 Å |
| c | 13.51 ± 0.002 Å |
| α | 90° |
| β | 98.345 ± 0.002° |
| γ | 90° |
| Cell volume | 1273.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0372 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506748.cif |
| 179603 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/67. |
4506748.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506748.cif |
| 71793 | 2013-01-21 | cif/ Adding structures of 4506748 via cif-deposit CGI script. |
4506748.cif |
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.