Rüdiger W. Seidel , Tsonko M. Kolev , B. Therrien (Editor)
{"title":"1,2,3,4-四氢-异喹啉-2-鎓 (2S,3S)-3- 碳氧-2,3-二羟基丙酸盐一水合物的晶体结构。","authors":"Rüdiger W. Seidel , Tsonko M. Kolev , B. Therrien (Editor)","doi":"10.1107/S2056989024005711","DOIUrl":null,"url":null,"abstract":"<div><p>The crystal structure of 1,2,3,4-tetrahydroisoquinolin-2-ium (2<em>S</em>,3<em>S</em>)-3-carboxy-2,3- dihydroxypropanoate monohydrate (orthorhombic crystal system, space group <em>P</em>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, <em>Z</em> = 4) features an intricate two-dimensional hydrogen-bond network.</p></div><div><p>The crystal structure of 1,2,3,4-tetrahydroisoquinolin-2-ium (2<em>S</em>,3<em>S</em>)-3-carboxy-2,3-dihydroxypropanoate monohydrate, C<sub>9</sub>H<sub>12</sub>N<sup>+</sup>·C<sub>4</sub>H<sub>5</sub>O<sub>6</sub><sup>−</sup>·H<sub>2</sub>O, at 115 K shows orthorhombic symmetry (space group <em>P</em>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>). The hydrogen tartrate anions and solvent water molecules form an intricate diperiodic O—H⋯O hydrogen-bond network parallel to (001). The tetrahydroisoquinolinium cations are tethered to the anionic hydrogen-bonded layers through N—H⋯O hydrogen bonds. The crystal packing in the third direction is achieved through van der Waals contacts between the hydrocarbon tails of the tetrahydroisoquinolinium cations, resulting in hydrophobic and hydrophilic regions in the crystal structure.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 7","pages":"Pages 763-766"},"PeriodicalIF":0.5000,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223702/pdf/","citationCount":"0","resultStr":"{\"title\":\"Crystal structure of 1,2,3,4-tetrahydroisoquinolin-2-ium (2S,3S)-3-carboxy-2,3-dihydroxypropanoate monohydrate\",\"authors\":\"Rüdiger W. Seidel , Tsonko M. Kolev , B. Therrien (Editor)\",\"doi\":\"10.1107/S2056989024005711\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The crystal structure of 1,2,3,4-tetrahydroisoquinolin-2-ium (2<em>S</em>,3<em>S</em>)-3-carboxy-2,3- dihydroxypropanoate monohydrate (orthorhombic crystal system, space group <em>P</em>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, <em>Z</em> = 4) features an intricate two-dimensional hydrogen-bond network.</p></div><div><p>The crystal structure of 1,2,3,4-tetrahydroisoquinolin-2-ium (2<em>S</em>,3<em>S</em>)-3-carboxy-2,3-dihydroxypropanoate monohydrate, C<sub>9</sub>H<sub>12</sub>N<sup>+</sup>·C<sub>4</sub>H<sub>5</sub>O<sub>6</sub><sup>−</sup>·H<sub>2</sub>O, at 115 K shows orthorhombic symmetry (space group <em>P</em>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>). The hydrogen tartrate anions and solvent water molecules form an intricate diperiodic O—H⋯O hydrogen-bond network parallel to (001). The tetrahydroisoquinolinium cations are tethered to the anionic hydrogen-bonded layers through N—H⋯O hydrogen bonds. The crystal packing in the third direction is achieved through van der Waals contacts between the hydrocarbon tails of the tetrahydroisoquinolinium cations, resulting in hydrophobic and hydrophilic regions in the crystal structure.</p></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"80 7\",\"pages\":\"Pages 763-766\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223702/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989024001348\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989024001348","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Crystal structure of 1,2,3,4-tetrahydroisoquinolin-2-ium (2S,3S)-3-carboxy-2,3-dihydroxypropanoate monohydrate
The crystal structure of 1,2,3,4-tetrahydroisoquinolin-2-ium (2S,3S)-3-carboxy-2,3- dihydroxypropanoate monohydrate (orthorhombic crystal system, space group P212121, Z = 4) features an intricate two-dimensional hydrogen-bond network.
The crystal structure of 1,2,3,4-tetrahydroisoquinolin-2-ium (2S,3S)-3-carboxy-2,3-dihydroxypropanoate monohydrate, C9H12N+·C4H5O6−·H2O, at 115 K shows orthorhombic symmetry (space group P212121). The hydrogen tartrate anions and solvent water molecules form an intricate diperiodic O—H⋯O hydrogen-bond network parallel to (001). The tetrahydroisoquinolinium cations are tethered to the anionic hydrogen-bonded layers through N—H⋯O hydrogen bonds. The crystal packing in the third direction is achieved through van der Waals contacts between the hydrocarbon tails of the tetrahydroisoquinolinium cations, resulting in hydrophobic and hydrophilic regions in the crystal structure.
期刊介绍：
Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.
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