Single-crystal and powder X-ray diffraction, 13C CP/MAS NMR, and DFT-GIAO calculations of methyl 3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-β-d-galactopyranosyl)-α-d-glucopyranoside and methyl 2,4,6-tri-O-acetyl-3-O-(2,3,4,6-tetra-O-acetyl-β-d-galactopyranosyl)-α-d-glucopyranoside
Tomasz Gubica , Dorota K. Stępień , Dariusz M. Pisklak , Andrzej Ostrowski , Michał K. Cyrański
AbstractSingle-crystal and powder X-ray diffraction, 13C CP/MAS NMR, and DFT-GIAO calculations of shielding constants were performed for methyl 3,4,6-tri-O-acetyl-2-O-(2,3,4,6-tetra-O-acetyl-β-d-galactopyranosyl)-α-d-glucopyranoside (1) and methyl 2,4,6-tri-O-acetyl-3-O-(2,3,4,6-tetra-O-acetyl-β-d-galactopyranosyl)-α-d-glucopyranoside (2). 1 crystallizes with three molecules whereas 2 with two molecules in an independent part of the unit cell. The macroscopic sample of 1 consists of one polymorph, while for 2 two or three polymorphs were detected. The existence of different numbers of the molecules in the asymmetric units as well as different numbers of polymorphs of 1 and 2 was verified by solid-state NMR spectroscopy.
|Journal series||Journal of Molecular Structure, ISSN 0022-2860|
|Publication size in sheets||0.5|
|Keywords in English||Unusual disaccharides, XRD, PXRD, Solid-state NMR, DFT calculations|
|Score|| = 20.0, 28-11-2017, ArticleFromJournal|
= 20.0, 28-11-2017, ArticleFromJournal
|Publication indicators||: 2013 = 1.599 (2) - 2013=1.585 (5)|
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