Information card for entry 2243567

Structure parameters

• 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 ų
• 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