Dataset Information

Syntheses and crystal structures of hydrated and anhydrous 1:2 cocrystals of oxyresveratrol and zwitterionic proline.

ABSTRACT: The hydrated and anhydrous 1:2 cocrystals of oxyresveratrol (4-[(E)-2-(3,5-di-hydroxy-phen-yl)ethen-yl]benzene-1,3-diol; OXY; C14H12O4) and proline [(S)-pyrrolidine-2-carb-oxy-lic acid; PRO; C5H9NO2], namely, 4-[(E)-2-(3,5-di-hydroxy-phen-yl)ethen-yl]benzene-1,3-diol bis-[(S)-pyrrolidin-1-ium-2-carboxyl-ate] monohydrate, C14H12O4·2C5H9NO2·H2O, and the anhydrous form, C14H12O4·2C5H9NO2, were obtained by crystallization at different temperatures. Both of them crystallize with ortho-rhom-bic (P212121) symmetry. The structures display N-H?O and O-H?O hydrogen-bonding inter-actions between PRO and PRO, OXY and OXY, and OXY and PRO. In the hydrated cocrystal, these types of contacts are also observed between the OXY, PRO and water mol-ecules. A combination of these inter-actions leads to a three-dimensional supra-molecular assembly in each case. Hirshfeld surfaces were used to gain further insight into the inter-molecular inter-actions in the packing, including the relative percentage contributions of the significant inter-molecular H?H and H?O/O?H contacts.

SUBMITTER: Ouiyangkul P

PROVIDER: S-EPMC7472756 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Syntheses and crystal structures of hydrated and anhydrous 1:2 cocrystals of oxyresveratrol and zwitterionic proline.

Ouiyangkul Passaporn P Saithong Saowanit S Tantishaiyakul Vimon V

Acta crystallographica. Section E, Crystallographic communications 20200828 Pt 9

The hydrated and anhydrous 1:2 cocrystals of oxyresveratrol (4-[(E)-2-(3,5-di-hydroxy-phen-yl)ethen-yl]benzene-1,3-diol; OXY; C14H12O4) and proline [(S)-pyrrolidine-2-carb-oxy-lic acid; PRO; C5H9NO2], namely, 4-[(E)-2-(3,5-di-hydroxy-phen-yl)ethen-yl]benzene-1,3-diol bis-[(S)-pyrrolidin-1-ium-2-carboxyl-ate] monohydrate, C14H12O4·2C5H9NO2 ...[more]

PMID: 32939313

Similar Datasets

Project description:By treating gaseous, liquid, or solid fluorides with UV-photolyzed O2/F2 mixtures and by treating solid oxides with UV-photolyzed F2 (or O2/F2 mixtures) in liquid anhydrous HF at ambient temperature, we investigated the possibility of the preparation of O2MIIIF4 (M = B, Fe, Co, Ag), O2MIVF5 (M = Ti, Sn, Pb), (O2)2MIVF6 (M = Ti, Ge, Sn, Pb, Pd, Ni, Mn), O2MIV2F9 (M = Sn), O2MVF6 (M = As, Sb, Au, Pt), O2MV2F11 (M = Pt), O2MVIF7 (M = Se), (O2)2MVIF8 (M = Mo, W), and O2MVIIF8 (M = I). The approach has been successful in the case of previously known O2BF4, O2MF6 (M = As, Sb, Au; Pt), O2GeF5, and (O2)2(Ti7F30). Novel compounds O2GeF5·HF, α-O2Sn2F9 (1-D), and the HF-solvated and nonsolvated forms of β-O2Sn2F9 (2-D) were synthesized and their crystal structures determined using single-crystal X-ray diffraction. The crystal structures of all of these materials arise from the condensation of octahedral MF6 (M = Ge, Sn) units. The anion in the crystal structure of O2GeF5·HF is comprised of infinite ([GeF5]-)∞ chains of GeF6 octahedra that share common vertices. The HF molecules and O2+ cations are located between the chains. The crystal structure of α-O2SnF9 (1-D) is constructed from [O2]+ cations and polymeric ([Sn2F9]-)∞ anions which appear as two parallel infinite chains comprised of SnF6 units, where each SnF6 unit of one chain is connected to a SnF6 unit of the second chain through a shared fluorine vertex. The single-crystal structure determination of [O2][Sn2F9]·0.9HF reveals that it is comprised of two-dimensional ([Sn2F9]-)∞ grids with [O2]+ cations and HF molecules located between them. The 2-D grids have a wavelike conformation. The ([Sn2F9]-)∞ layer contains both six- and seven-coordinated Sn(IV) atoms that are interconnected by bridging fluorine atoms. A new, more complex [O2]+ salt, O2[Hg(HF)]4[SbF6]9, was prepared. In its crystal structure, the Hg atoms bridge to SbF6 units to form a 3-D framework. The O2+ cations are located inside the voids while the HF molecules are bound to Hg atoms through the F atom. Attempts to prepare several chlorine analogues of O2+ fluorine salts (i.e., O2TiCl5 and O2MCl6 (M = Nb, Sb)) failed.

Dataset Information

Syntheses and crystal structures of hydrated and anhydrous 1:2 cocrystals of oxyresveratrol and zwitterionic proline.

Publications

Syntheses and crystal structures of hydrated and anhydrous 1:2 cocrystals of oxyresveratrol and zwitterionic proline.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets