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Information card for entry 7226987
Preview
| Coordinates | 7226987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | isoliquiritigenin-isonicotinamide cocrystal |
|---|---|
| Formula | C21 H18 N2 O5 |
| Calculated formula | C21 H18 N2 O5 |
| SMILES | c1(cc(c(cc1)C(=O)/C=C/c1ccc(cc1)O)O)O.c1cc(ccn1)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 | 6.9223 ± 0.0013 Å |
| b | 8.2857 ± 0.0016 Å |
| c | 16.275 ± 0.003 Å |
| α | 79.871 ± 0.005° |
| β | 78.545 ± 0.004° |
| γ | 82.818 ± 0.005° |
| Cell volume | 896.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1303 |
| Residual factor for significantly intense reflections | 0.0744 |
| Weighted residual factors for significantly intense reflections | 0.1727 |
| Weighted residual factors for all reflections included in the refinement | 0.2 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
7226987.cif |
| 190082 | 2017-01-09 | cif/ Updating files of 7226987, 7226988 Original log message: Adding full bibliography for 7226987--7226988.cif. |
7226987.cif |
| 187800 | 2016-11-04 | cif/ Adding structures of 7226987, 7226988 via cif-deposit CGI script. |
7226987.cif |
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Users of the data should acknowledge the original authors of the
structural data.