P. Kumaradhas, A. D. Stephen, K. Nirmala, N. Kalyanam
{"title":"Synthesis and crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate","authors":"P. Kumaradhas, A. D. Stephen, K. Nirmala, N. Kalyanam","doi":"10.2116/ANALSCIX.24.X113","DOIUrl":null,"url":null,"abstract":"The crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate was determined as being orthorhombic, space group P212121, with lattice parameters a = 9.654(6)A, b = 13.256(1)A, c = 25.841(3)A, Z = 4, V = 3307.1(6)A3 and Dcalc = 1.355 Mg m-3. The compound crystallizes with one disordered water molecule. The carbonyl groups in the oxalate bridge are trans oriented, as indicated by the torsion angle [O(20)=C(19)-C(19′)=O(20′)] -151.5(3)°. Both 1,5-benzothiazepine rings in the molecule adopt a similar type of twist boat conformation.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"56 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Analytical Sciences: X-ray Structure Analysis Online","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2116/ANALSCIX.24.X113","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
Abstract
The crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate was determined as being orthorhombic, space group P212121, with lattice parameters a = 9.654(6)A, b = 13.256(1)A, c = 25.841(3)A, Z = 4, V = 3307.1(6)A3 and Dcalc = 1.355 Mg m-3. The compound crystallizes with one disordered water molecule. The carbonyl groups in the oxalate bridge are trans oriented, as indicated by the torsion angle [O(20)=C(19)-C(19′)=O(20′)] -151.5(3)°. Both 1,5-benzothiazepine rings in the molecule adopt a similar type of twist boat conformation.
确定了双顺式-(+)-2-(4-甲氧基苯基)-4-氧-2,3,4,5-四氢-1,5-苯并噻吩-3-草酸酯的晶体结构为正交结构，空间群为P212121，晶格参数为a = 9.654(6) a, b = 13.256(1) a, c = 25.841(3) a, Z = 4, V = 3307.1(6)A3, Dcalc = 1.355 Mg m-3。这种化合物与一个无序的水分子结晶。草酸桥中的羰基是反取向的，由扭转角[O(20)=C(19)-C(19’)=O(20’)]-151.5(3)°表示。分子中的两个1,5-苯并噻吩环都采用类似的扭船构象。
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