{"title":"4-氧，4 -羟基-和4-烷基-7-溴吡唑[5,1-c][1,2,4]三嗪的晶体结构分析","authors":"Sergey M. Ivanov, Denis S. Koltun","doi":"10.1007/s10870-022-00973-x","DOIUrl":null,"url":null,"abstract":"<div><p>The crystal structures of 8-R<sup>1</sup>-7-bromo-3-<i>tert</i>-butyl-1-R<sup>2</sup>-pyrazolo[5,1-<i>c</i>][1,2,4]triazin-4(1<i>H</i>)-ones <b>1a–c, 2a,c</b> (R<sup>1</sup> = CN, CO<sub>2</sub>Et, NO<sub>2</sub>, R<sup>2</sup> = H, 1:1 and 3:1 solvates with DMSO; R<sup>1</sup> = CN, CO<sub>2</sub>Et, R<sup>2</sup> = CH<sub>2</sub>Boc), 8-R<sup>1</sup>-7-bromo-3-<i>tert</i>-butyl-1-R<sup>2</sup>-1,4-dihydropyrazolo[5,1-<i>c</i>][1,2,4]triazin-4-ols <b>3a,b</b> (R<sup>1</sup> = CN, R<sup>2</sup> = <i>n</i>-Bu; R<sup>1</sup> = Br, R<sup>2</sup> = CH<sub>2</sub>Boc), 1,4-dihydro- and aromatic 7-R<sup>3</sup>-3-<i>tert</i>-butyl-4-R<sup>4</sup>-8-methylpyrazolo[5,1-<i>c</i>][1,2,4]triazines <b>5a,b, 6</b> (R<sup>3</sup> = H, R<sup>4</sup> = <i>n</i>-Pr; R<sup>3</sup> = Br, R<sup>4</sup> = <i>n</i>-Bu) were investigated by X-ray diffraction analysis. The structural preferences and different packing modes based on the intermolecular interactions were analyzed by the Hirshfeld surface and energy framework analysis.</p><h3>Graphical Abstract</h3><p>The crystal structures of ten 3-<i>tert</i>-butyl-4-oxo, 4-hydroxy- and 4-alkyl-7-bromopyrazolo[5,1-c][1,2,4]triazines including non-solvated, 1:1 and 3:1 solvates with DMSO were investigated by single crystal X-ray diffraction, Hirshfeld surface and energy framework analyses.</p><figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 3","pages":"345 - 356"},"PeriodicalIF":0.4000,"publicationDate":"2022-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00973-x.pdf","citationCount":"0","resultStr":"{\"title\":\"Crystal Structure Analysis of 4-Oxo, 4-hydroxy- and 4-alkyl-7-bromopyrazolo[5,1-c][1,2,4]triazines\",\"authors\":\"Sergey M. Ivanov, Denis S. Koltun\",\"doi\":\"10.1007/s10870-022-00973-x\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The crystal structures of 8-R<sup>1</sup>-7-bromo-3-<i>tert</i>-butyl-1-R<sup>2</sup>-pyrazolo[5,1-<i>c</i>][1,2,4]triazin-4(1<i>H</i>)-ones <b>1a–c, 2a,c</b> (R<sup>1</sup> = CN, CO<sub>2</sub>Et, NO<sub>2</sub>, R<sup>2</sup> = H, 1:1 and 3:1 solvates with DMSO; R<sup>1</sup> = CN, CO<sub>2</sub>Et, R<sup>2</sup> = CH<sub>2</sub>Boc), 8-R<sup>1</sup>-7-bromo-3-<i>tert</i>-butyl-1-R<sup>2</sup>-1,4-dihydropyrazolo[5,1-<i>c</i>][1,2,4]triazin-4-ols <b>3a,b</b> (R<sup>1</sup> = CN, R<sup>2</sup> = <i>n</i>-Bu; R<sup>1</sup> = Br, R<sup>2</sup> = CH<sub>2</sub>Boc), 1,4-dihydro- and aromatic 7-R<sup>3</sup>-3-<i>tert</i>-butyl-4-R<sup>4</sup>-8-methylpyrazolo[5,1-<i>c</i>][1,2,4]triazines <b>5a,b, 6</b> (R<sup>3</sup> = H, R<sup>4</sup> = <i>n</i>-Pr; R<sup>3</sup> = Br, R<sup>4</sup> = <i>n</i>-Bu) were investigated by X-ray diffraction analysis. The structural preferences and different packing modes based on the intermolecular interactions were analyzed by the Hirshfeld surface and energy framework analysis.</p><h3>Graphical Abstract</h3><p>The crystal structures of ten 3-<i>tert</i>-butyl-4-oxo, 4-hydroxy- and 4-alkyl-7-bromopyrazolo[5,1-c][1,2,4]triazines including non-solvated, 1:1 and 3:1 solvates with DMSO were investigated by single crystal X-ray diffraction, Hirshfeld surface and energy framework analyses.</p><figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>\",\"PeriodicalId\":615,\"journal\":{\"name\":\"Journal of Chemical Crystallography\",\"volume\":\"53 3\",\"pages\":\"345 - 356\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2022-12-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s10870-022-00973-x.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Crystallography\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10870-022-00973-x\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Crystallography","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10870-022-00973-x","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Crystal Structure Analysis of 4-Oxo, 4-hydroxy- and 4-alkyl-7-bromopyrazolo[5,1-c][1,2,4]triazines
The crystal structures of 8-R1-7-bromo-3-tert-butyl-1-R2-pyrazolo[5,1-c][1,2,4]triazin-4(1H)-ones 1a–c, 2a,c (R1 = CN, CO2Et, NO2, R2 = H, 1:1 and 3:1 solvates with DMSO; R1 = CN, CO2Et, R2 = CH2Boc), 8-R1-7-bromo-3-tert-butyl-1-R2-1,4-dihydropyrazolo[5,1-c][1,2,4]triazin-4-ols 3a,b (R1 = CN, R2 = n-Bu; R1 = Br, R2 = CH2Boc), 1,4-dihydro- and aromatic 7-R3-3-tert-butyl-4-R4-8-methylpyrazolo[5,1-c][1,2,4]triazines 5a,b, 6 (R3 = H, R4 = n-Pr; R3 = Br, R4 = n-Bu) were investigated by X-ray diffraction analysis. The structural preferences and different packing modes based on the intermolecular interactions were analyzed by the Hirshfeld surface and energy framework analysis.
Graphical Abstract
The crystal structures of ten 3-tert-butyl-4-oxo, 4-hydroxy- and 4-alkyl-7-bromopyrazolo[5,1-c][1,2,4]triazines including non-solvated, 1:1 and 3:1 solvates with DMSO were investigated by single crystal X-ray diffraction, Hirshfeld surface and energy framework analyses.
期刊介绍：
Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.
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