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Information card for entry 7208572
Preview
| Coordinates | 7208572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N3 O7 |
|---|---|
| Calculated formula | C19 H17 N3 O7 |
| SMILES | N(c1[nH]c2cc(ccc2[nH+]1)C(=O)c1ccccc1)C(=O)OC.[O-]C(=O)C(=O)OC |
| 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 | 4.4592 ± 0.0005 Å |
| b | 15.3668 ± 0.0011 Å |
| c | 13.3336 ± 0.0012 Å |
| α | 90° |
| β | 90.602 ± 0.008° |
| γ | 90° |
| Cell volume | 913.62 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.5418 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. |
7208572.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. |
7208572.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208572.cif |
| 66492 | 2012-09-11 | cif/ Adding structures of 7208572, 7208573, 7208574 via cif-deposit CGI script. |
7208572.cif |
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Users of the data should acknowledge the original authors of the
structural data.