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Information card for entry 7208574
Preview
| Coordinates | 7208574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N3 O7 |
|---|---|
| Calculated formula | C21 H21 N3 O7 |
| SMILES | O(C(=O)Nc1nc2c([nH]1)cc(C(=O)c1ccccc1)cc2)C.O=C(O)CCCC(=O)O |
| Title of publication | Crystal engineering approach to improve the solubility of mebendazole |
| Authors of publication | Chen, Jia-Mei; Wang, Zi-Zhou; Wu, Chuan-Bin; Li, Song; Lu, Tong-Bu |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 19 |
| Pages of publication | 6221 |
| a | 6.2151 ± 0.0003 Å |
| b | 10.7634 ± 0.0008 Å |
| c | 15.0123 ± 0.0009 Å |
| α | 85.26 ± 0.005° |
| β | 87.897 ± 0.005° |
| γ | 81.635 ± 0.005° |
| Cell volume | 989.86 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 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. |
7208574.cif |
| 180416 | 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 7/20/85. |
7208574.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208574.cif |
| 66492 | 2012-09-11 | cif/ Adding structures of 7208572, 7208573, 7208574 via cif-deposit CGI script. |
7208574.cif |
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Users of the data should acknowledge the original authors of the
structural data.