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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 39, Number 5
JKCSEZ 39(5)
October 20, 1995 

 
Title
The Crystal and Molecular Structure of (dl)-2-Benzyl-4-ethylester-5-(p-methylphenyl)-3H,5H,6H-1,2,6-thiadiazine-1,1-dioxide, C20H22N2O4S
Author
Hyun-So Shin*, Euisung Kim, Hyun Song, Chai-Ho Lee
Keywords
Abstract
(dl)-2-Benzyl-4-ethylester-5-(p-methylphenyl)-3H,5H,6H-1,2,6-thiadiazine-1,1-dioxide의 결정 및 분자구조를 단결정 X-선 회절법을 이용하여 해석하였다. 결정은 단사정계에 해당하고 공간군은 P21이며, 단위세포 상수는 a=8.756(8)Å, b=25.757(2)Å, c=8.628(1)Å, β=99.15(4)°이었다. 기타 다른 변수값은 V= 1,921(2) Å3, T=298。K. Dc=1.336 gcm-3, μ=1.54 cm-1 및 Z=4이다. 3σ(Fο) 이상인 2049개의 독립회절반점에 대한 최종 신뢰도 R값은 0.051이었다. 단위세포내에는 결정학적으로 비대칭성인 2개의 독립된 분자가 존재한다. 술폰기의 배열은 다소 왜곡된 정사면체 구조를 나타내며, N(6)와 N(6')는 각각의 thiadiazine 고리의 최소 자승면으로부터 상당히 이탈된 사실을 알 수 있다. 결정내에서 분자들간에는 2개의 N-H---O형 분자간 수소결합과 van der Waals 힘으로 결합되어 있다.

The crystal and molecular structure of the title compound has been determined from 2568 reflections collected on an automatic CAD4 diffractometer using graphite-monochromated Mo-Kα radiation. The crystal is monoclinic system, space group P21 with unit cell dimensions a=8.756(8)Å, b=25.757(2)Å, c=8.628(1)Å, β=99.15(4)°, V= 1,921(2) Å3, Z=4, Dc=1.336 gcm-3, μ=1.54 cm-1 and T=298。K. The final R factor was 0.051 for 2049 reflections over 3σ(Fο). The crystal has two asymmetric molecules in the unit cell. The arrangement of sulfon group was shown a distorted tetrahedron structure and N(6), N(6') atoms were deviated from the least-squares planes of the thiadiazine rings, respectively. The molecular packings in the unit cell are linked by the two intermolecular hydrogen bonds of N-H---O type and van der Waals forces.

Page
344 - 349
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