Optically active derivatives of terephthalic acid: four crystal structures from two powder patterns.

Autor: Veselovsky VV; N. D. Zelinsky Institute of Organic Chemistry RAS, Leninsky prospect, 47, 119991 Moscow, Russian Federation., Lozanova AV; N. D. Zelinsky Institute of Organic Chemistry RAS, Leninsky prospect, 47, 119991 Moscow, Russian Federation., Isaeva VI; N. D. Zelinsky Institute of Organic Chemistry RAS, Leninsky prospect, 47, 119991 Moscow, Russian Federation., Lobova AA; Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation., Fitch AN; European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble Cedex, France., Chernyshev VV; Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section C, Structural chemistry [Acta Crystallogr C Struct Chem] 2018 Mar 01; Vol. 74 (Pt 3), pp. 248-255. Date of Electronic Publication: 2018 Feb 05.
DOI: 10.1107/S2053229618001705
Abstrakt: A novel important class of nanoporous crystalline solids, metal-organic frameworks (MOFs), composed of organic ligands (linkers) and metal ions, is now considered as a platform for the development of various functional hybrid materials. In order to design new MOF-based asymmetric catalysts, two terephthalic acid derivatives, namely 2-{[1-(1-tert-butoxycarbonyl)-L-prolyl]amino}terephthalic acid, C 18 H 22 N 2 O 7 , (1), and 2-(L-prolylamino)terephthalic acid, C 13 H 14 N 2 O 5 , (2), which could find potential applications as chiral linkers for the construction of enantioselective MOFs, were synthesized and their powder samples were measured at synchrotron station ID22 (ESRF). Each sample contained two unknown crystalline phases, so four new crystal structures were determined, namely, the 2.24-hydrate of (1), (1a) (space group C222 1 ), and the 2.08-hydrate of (1), (1b) (P222 1 ), which are crystallohydrates, and two polymorphs of (2), i.e. (2a) (C222 1 ) and (2b) (P2 1 2 1 2 1 ), and were validated with DFT-d (dispersion-corrected density functional theory) optimizations.
Databáze: MEDLINE
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