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

Abstract

Single-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.
Author Tomasz Gubica
Tomasz Gubica,,
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, Dorota K. Stępień
Dorota K. Stępień,,
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, Dariusz M. Pisklak
Dariusz M. Pisklak,,
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, Andrzej Ostrowski (FC / CICSST)
Andrzej Ostrowski,,
- Chair Of Inorganic Chemistry And Solid State Technology
, Michał K. Cyrański
Michał K. Cyrański,,
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Journal seriesJournal of Molecular Structure, ISSN 0022-2860
Issue year2013
Vol1036
Pages407-413
Publication size in sheets0.5
Keywords in EnglishUnusual disaccharides, XRD, PXRD, Solid-state NMR, DFT calculations
DOIDOI:10.1016/j.molstruc.2012.12.012
URL http://www.sciencedirect.com/science/article/pii/S0022286012011623
Languageen angielski
File
1-s2.0-S0022286012011623-main.pdf 759.96 KB
Score (nominal)20
ScoreMinisterial score = 20.0, 28-11-2017, ArticleFromJournal
Ministerial score (2013-2016) = 20.0, 28-11-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2013 = 1.599 (2) - 2013=1.585 (5)
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