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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 34, Number 6
JKCSEZ 34(6)
December 20, 1990 

 
Title
The Structures of Alditol Acetates

Alditol Acetates의 분자구조
Author
Young Ja Park, Myung Hee Park, Jung Mi Shin

박영자, 박명희, 신정미
Keywords
Abstract
D-glucitol hexaacetate 와 xylitol pentaacetate의 결정구조를 단결정 X-선 회절법으로 연구하였다. D-glucitol hexaacetate 는 공간군 P21, 단위세포 상수는 a = 10.275 (2), b = 8.363 (1), c = 12.560 (5) Å, β = 95.97 (2)°; Z = 2이고, xylitol pentaacetate는 공간군이 P21/C이고, a = 18.126 (1), b = 11.422 (2), c = 8.649 (1) Å, β = 95.03 (1)°이며 Z = 4이다. 회절세기는 diffractomerer로 얻었고, 분자구조는 직접법으로 밝혔으며, 최소자승법으로 정밀화하였다. 두 분자에 결쳐 결합의 평균길이는 C(sp3)-C(sp3)가 1.514 (10), C(sp3)-O: 1.444 (6), C(sp2)-O: 1.347 (9), C(sp2)=O: 1.197 (6), C(sp2)-C(sp3): 1.479(9)Å이고, 평균 결합각도는 C(sp3)-C(sp3)-C(sp3): 114.6 (17), O-C(sp3)-C(sp3): 109.4 (23), C(sp2)-O-C(sp3): 117.4 (6), O=C(sp2)-O: 122.6 (6), C(sp3)-C(sp2)-O: 111.8 (7), C(sp3)-C(sp2)=O: 125.5 (4)°이다. 두 분자내의 탄소 사슬들은 extended zigzag chain으로 되어 있어 D-glucitol과 xylitol 분자들의 conformation과는 다르다. Acetate group들의 각 원자들은 모두 한 평편상에 놓여있다.

The crystal structures of two alditol acetates, D-glucitol hexaacetate and xylitol pentaacetate, have been determined by diffraction methods with Mo-Kα radiation, using direct methods for phase determinations. The crystal data are: for D-glucitol hexaacetate, P21, with a = 10.275 (2), b = 8.363 (1), c = 12.560 (5) Å;β = 95.97 (2)°, Z = 2; for xylitol pentaacetate, P21/C with a = 18.126 (1), b = 11.422 (2), c = 8.649 (1) Å, β = 95.03 (1)°, Z = 4. Both molecules have extended zigzag carbon chain conformations which differ from previous studies of the structures of D-glucitol and xylitol and also differ from NMR studies on alditol acetates. The bond lengths and angles are normal, with mean values over both structures of C(sp3)-C(sp3): 1.514 (10), C(sp3)-O: 1.444 (6), C(sp2)-O: 1.347 (9), C(sp2)=O: 1.197 (6), C(sp2)-C(sp3): 1.479(9)Å, C(sp3)-C(sp3)-C(sp3): 114.6 (17), O-C(sp3)-C(sp3): 109.4 (23), C(sp2)-O-C(sp3): 117.4 (6), O=C(sp2)-O: 122.6 (6), C(sp3)-C(sp2)-O: 111.8 (7), C(sp3)-C(sp2)=O: 125.5 (4)°. The atoms of acetate groups are in coplanar. There are no particularly short intermolecular contacts and the molecules are held together by van der Waals force only.

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