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Information card for entry 2108562
Preview
| Coordinates | 2108562.cif |
|---|---|
| Structure factors | 2108562.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H28 N8 O3 |
|---|---|
| Calculated formula | C34 H28 N8 O3 |
| SMILES | Oc1cc(cc(O)c1)/C=C/c1ccc(O)cc1.N(=N/c1ccncc1)\c1ccncc1.n1ccc(/N=N/c2ccncc2)cc1 |
| Title of publication | Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals |
| Authors of publication | Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 17.606 ± 0.006 Å |
| b | 7.969 ± 0.003 Å |
| c | 42.568 ± 0.014 Å |
| α | 90° |
| β | 97.006 ± 0.007° |
| γ | 90° |
| Cell volume | 5928 ± 4 Å3 |
| Cell temperature | 220 K |
| Ambient diffraction temperature | 220 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1538 |
| Residual factor for significantly intense reflections | 0.0732 |
| Weighted residual factors for significantly intense reflections | 0.1894 |
| Weighted residual factors for all reflections included in the refinement | 0.2413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108562.cif 2108562.hkl |
| 232453 | 2019-11-23 | cif/ hkl/ Adding structures of 2108556, 2108557, 2108558, 2108559, 2108560, 2108561, 2108562 via cif-deposit CGI script. |
2108562.cif 2108562.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.