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X‑ray crystal structure of endosulfan sulfate

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기관명 NDSL
저널명 Applied Biological Chemistry
ISSN ,
ISBN

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저자, 소속기관, 출판인, 간행물 번호, 발행연도, 초록, 원문UR, 첨부파일 순으로 구성된 논문저자 및 소속기관 정보표입니다
저자(한글) 이화경,이종화,이정학,문준관,김정한,서울대학교,서울대학교,서울대학교,한경대학교,서울대학교
저자(영문)
소속기관
소속기관(영문)
출판인
간행물 번호
발행연도 2019-01-01
초록 X-ray crystallography is an important method used to confirm the three-dimensional structure of a chemical compound.In this study, the crystal structure of endosulfan sulfate was investigated. Endosulfan sulfate is the major metabolite of the insecticide endosulfan, which is composed of two stereoisomers (α and β). From GC–MS analysis, α- and β-endosulfan each gave a single peak in the endosulfan sample, but only one peak was observed for endosulfan sulfate. Interestingly, in X-ray crystallography, two conformers of endosulfan sulfate (A and B) were observed at a ratio of 2(A):1(B). A heterocyclic seven-membered ring of conformer B assumed a horizontal-chair form, differing from two twisted forms of α-endosulfan while a vertical-chair form was observed for conformer A, showing the very similar structure to β-endosulfan; this difference in conformation is caused by differing bond angles at O(1)–C(8)–C(3) and O(2)–C(9)–C(4). In space packing, two asymmetric units were obtained, and three molecules were aligned in the order of A–A–B conformers in each unit. The total potential energy of A was slightly lower (approximately 4 kcal/mol) than B, possibly resulting in the two molecules of A that exist in a rigid crystal state. However, A and B conformers should not exist at room temperature in a solution state for GC–MS analysis, likely due to the small energy difference.
원문URL http://click.ndsl.kr/servlet/OpenAPIDetailView?keyValue=03553784&target=NART&cn=ART002515577
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ICT 기술분류
DDC 분류
주제어 (키워드)