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Information card for entry 2243567
Preview
| Coordinates | 2243567.cif |
|---|---|
| Structure factors | 2243567.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-2-(3,5-Dihydroxyphenyl)ethenyl]benzene-1,3-diol bis[(<i>S</i>)-pyrrolidin-1-ium-2-carboxylate] monohydrate |
|---|---|
| Formula | C24 H32 N2 O9 |
| Calculated formula | C24 H32 N2 O9 |
| SMILES | Oc1ccc(c(O)c1)/C=C/c1cc(O)cc(O)c1.[NH2+]1[C@H](C(=O)[O-])CCC1.[NH2+]1[C@@H](CCC1)C(=O)[O-].O |
| Title of publication | Syntheses and crystal structures of hydrated and anhydrous 1:2 cocrystals of oxyresveratrol and zwitterionic proline |
| Authors of publication | Ouiyangkul, Passaporn; Saithong, Saowanit; Tantishaiyakul, Vimon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| Pages of publication | 1528 - 1534 |
| a | 9.9759 ± 0.0002 Å |
| b | 10.6052 ± 0.0002 Å |
| c | 22.8535 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2417.82 ± 0.08 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255745 (current) | 2020-08-29 | cif/ hkl/ Adding structures of 2243567, 2243568 via cif-deposit CGI script. |
2243567.cif 2243567.hkl |
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Users of the data should acknowledge the original authors of the
structural data.