V. Gupta, J. Pallalia, D. I. Brahmbhatt, U. Pandya
{"title":"Crystal Structure of 3,3,6-Trimethyl-3,4-dihydroisocoumarin","authors":"V. Gupta, J. Pallalia, D. I. Brahmbhatt, U. Pandya","doi":"10.2116/ANALSCIX.24.X261","DOIUrl":null,"url":null,"abstract":"The title compound, 3,3,6-trimethyl-3,4-dihydroisocoumarin, C12H14O2, crystallizes into monoclinic space group P21/c with unit-cell parameters: a = 22.303(4), b = 7.0439(11), c = 22.589(4)A, β = 118.624(2)°, Z = 12. The crystal structure was solved by direct methods and refined to a final R-value of 0.0698 for 3521 observed reflections. There are three crystallographically independent molecules in the asymmetric unit. In molecules A and B the heterocyclic ring adopts a distorted half-chair conformation, whereas in molecule C the ring adopts a distorted sofa conformation. The C-H…O type of intermolecular hydrogen bonds and C-H…π weak interactions stabilize the molecules in the unit cell.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"106 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.X261","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 title compound, 3,3,6-trimethyl-3,4-dihydroisocoumarin, C12H14O2, crystallizes into monoclinic space group P21/c with unit-cell parameters: a = 22.303(4), b = 7.0439(11), c = 22.589(4)A, β = 118.624(2)°, Z = 12. The crystal structure was solved by direct methods and refined to a final R-value of 0.0698 for 3521 observed reflections. There are three crystallographically independent molecules in the asymmetric unit. In molecules A and B the heterocyclic ring adopts a distorted half-chair conformation, whereas in molecule C the ring adopts a distorted sofa conformation. The C-H…O type of intermolecular hydrogen bonds and C-H…π weak interactions stabilize the molecules in the unit cell.
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