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Information card for entry 7208170
Preview
| Coordinates | 7208170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H22 N4 O11 |
|---|---|
| Calculated formula | C24 H22 N4 O11 |
| SMILES | C1C(=O)NC(=O)N1/N=C/c1ccc(N(=O)=O)o1.c1(c(cc(cc1)C=O)OC)O.c1(ccc(cc1OC)C=O)O |
| Title of publication | Pharmaceutical cocrystals of nitrofurantoin: screening, characterization and crystal structure analysis |
| Authors of publication | Alhalaweh, Amjad; George, Sumod; Basavoju, Srinivas; Childs, Scott L.; Rizvi, Syed A. A.; Velaga, Sitaram P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 5078 |
| a | 7.212 ± 0.0006 Å |
| b | 27.7094 ± 0.0017 Å |
| c | 12.0909 ± 0.0009 Å |
| α | 90° |
| β | 91.789 ± 0.008° |
| γ | 90° |
| Cell volume | 2415.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1111 |
| Residual factor for significantly intense reflections | 0.0891 |
| Weighted residual factors for significantly intense reflections | 0.2177 |
| Weighted residual factors for all reflections included in the refinement | 0.2326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208170.cif |
| 180412 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/81. |
7208170.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208170.cif |
| 64210 | 2012-08-11 | cif/ Adding structures of 7208169, 7208170 via cif-deposit CGI script. |
7208170.cif |
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Users of the data should acknowledge the original authors of the
structural data.