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Application of molecular-mechanics calculations to d-glucal and its acetate; a comparison of X-ray and n.m.r. results

โœ Scribed by Walter Korytnyk; Onda Dodson-Simmons

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
550 KB
Volume
131
Category
Article
ISSN
0008-6215

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โœฆ Synopsis

4)

To what extent does the nature of the side groups affect the ring conformation and conformational energies? Crystal coordinatessa of 1 were used directly for input into the MM2 program, and the lone-pair coordinates were calculated by the same program

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Molecular structure of 3-O-(3,6-anhydro-
Molecular structure of 3-O-(3,6-anhydro-ฮฑ-d-galactopyranosyl)-ฮฒ-d-galactopyranose (neocarrabiose) in the solid state and in solution: an investigation by X-ray crystallography, n.m.r. spectroscopy, and molecular mechanics calculations
โœ Doriano Lamba; Anna Laura Segre; Steven Glover; William Mackie; Bernard Sheldric ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 936 KB

The crystal structure of neocarrabiose monohydrate, 3-O-(3,6-anhydro-alpha-D-galactopyranosyl)-beta-D-galactopyranose (C12H20O10.H2O) belongs to the monoclinic space group P2(1), and has a unit cell of dimensions a = 6.351(1), b = 7.675(2), c = 15.096(8) A, and beta = 91.11(1) degree. The reducing u