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Information card for entry 7226988
Preview
| Coordinates | 7226988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | isoliquiritigenin-nicotinamide cocrystal |
|---|---|
| Formula | C21 H18 N2 O5 |
| Calculated formula | C21 H18 N2 O5 |
| SMILES | c1(ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O)O.c1c(cccn1)C(=O)N |
| Title of publication | Cocrystals of isoliquiritigenin with enhanced pharmacokinetic performance |
| Authors of publication | Xu, Jia; Huang, Yuting; Ruan, Sida; Chi, Zongliang; Qin, Kunming; Cai, Baochang; Cai, Ting |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 45 |
| Pages of publication | 8776 |
| a | 21.909 ± 0.006 Å |
| b | 3.7898 ± 0.0013 Å |
| c | 23.918 ± 0.007 Å |
| α | 90° |
| β | 114.968 ± 0.008° |
| γ | 90° |
| Cell volume | 1800.3 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.1738 |
| Residual factor for significantly intense reflections | 0.1314 |
| Weighted residual factors for significantly intense reflections | 0.2294 |
| Weighted residual factors for all reflections included in the refinement | 0.2442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226988.cif |
| 190082 | 2017-01-09 | cif/ Updating files of 7226987, 7226988 Original log message: Adding full bibliography for 7226987--7226988.cif. |
7226988.cif |
| 187800 | 2016-11-04 | cif/ Adding structures of 7226987, 7226988 via cif-deposit CGI script. |
7226988.cif |
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Users of the data should acknowledge the original authors of the
structural data.