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Information card for entry 2108561
Preview
| Coordinates | 2108561.cif |
|---|---|
| Structure factors | 2108561.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H31 N3 O4 |
|---|---|
| Calculated formula | C33 H31 N3 O4 |
| 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 | 11.765 ± 0.003 Å |
| b | 11.892 ± 0.003 Å |
| c | 12.314 ± 0.003 Å |
| α | 95.213 ± 0.007° |
| β | 111.706 ± 0.006° |
| γ | 114.134 ± 0.006° |
| Cell volume | 1400 ± 0.6 Å3 |
| Cell temperature | 220 K |
| Ambient diffraction temperature | 220 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 | 0.1343 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1669 |
| Weighted residual factors for all reflections included in the refinement | 0.2188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2108561.cif 2108561.hkl |
| 232453 | 2019-11-23 | cif/ hkl/ Adding structures of 2108556, 2108557, 2108558, 2108559, 2108560, 2108561, 2108562 via cif-deposit CGI script. |
2108561.cif 2108561.hkl |
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Users of the data should acknowledge the original authors of the
structural data.