Crystal structure of potassium hydrogen bis((E)-2{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate)
The synthesis and spectroscopic data of (E)-2-{4-[3-(thio-phen-3-yl)acrylo-yl]phen-oxy}acetic acid are described. Crystallization from an ethanol-water mixture resulted in the title compound, C30H23KO8S2 or [K(C15H11O4S)(C15H12O4S)] n , containing one mol-ecule of the acid and one mol-ecule of the p...
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Veröffentlicht in: | ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS 2021-06, Vol.77 (Pt 6), p.609-+ |
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creator | Trung, Vu Quoc Linh, Phan Thuy Dai, Do Ba Duong, Tran Thi Thuy Linh, Nguyen Ngoc Chinh, Nguyen Thuy Linh, Duong Khanh Hung, Ha Manh Hoang, Thai Khoe, Le Van Van Meervelt, Luc |
description | The synthesis and spectroscopic data of (E)-2-{4-[3-(thio-phen-3-yl)acrylo-yl]phen-oxy}acetic acid are described. Crystallization from an ethanol-water mixture resulted in the title compound, C30H23KO8S2 or [K(C15H11O4S)(C15H12O4S)] n , containing one mol-ecule of the acid and one mol-ecule of the potassium salt in the asymmetric unit. Both mol-ecules share the H atom between their carboxyl groups and a potassium ion. The C=C bonds display an E configuration. The thio-phene and phenyl rings in the two mol-ecules are inclined by 43.3 (2) and 22.7 (2)°. The potassium ion is octa-hedrally coordinated by six O atoms. This distorted octa-hedron shares on opposite sides two oxygen atoms with inversion-related octa-hedra, resulting in chains of octa-hedra running in the [010] direction, which form ladder-like chains by C-H⋯π inter-actions. A Hirshfeld surface analysis indicates that the highest contributions to the surface contacts arise from inter-actions in which H atoms are involved, with the most important contribution being from H⋯H (31.6 and 31.9% for the two mol-ecules) inter-actions. |
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Crystallization from an ethanol-water mixture resulted in the title compound, C30H23KO8S2 or [K(C15H11O4S)(C15H12O4S)] n , containing one mol-ecule of the acid and one mol-ecule of the potassium salt in the asymmetric unit. Both mol-ecules share the H atom between their carboxyl groups and a potassium ion. The C=C bonds display an E configuration. The thio-phene and phenyl rings in the two mol-ecules are inclined by 43.3 (2) and 22.7 (2)°. The potassium ion is octa-hedrally coordinated by six O atoms. This distorted octa-hedron shares on opposite sides two oxygen atoms with inversion-related octa-hedra, resulting in chains of octa-hedra running in the [010] direction, which form ladder-like chains by C-H⋯π inter-actions. A Hirshfeld surface analysis indicates that the highest contributions to the surface contacts arise from inter-actions in which H atoms are involved, with the most important contribution being from H⋯H (31.6 and 31.9% for the two mol-ecules) inter-actions.</description><identifier>ISSN: 2056-9890</identifier><identifier>EISSN: 2056-9890</identifier><language>eng</language><publisher>INT UNION CRYSTALLOGRAPHY</publisher><ispartof>ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2021-06, Vol.77 (Pt 6), p.609-+</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,315,780,784,27860</link.rule.ids></links><search><creatorcontrib>Trung, Vu Quoc</creatorcontrib><creatorcontrib>Linh, Phan Thuy</creatorcontrib><creatorcontrib>Dai, Do Ba</creatorcontrib><creatorcontrib>Duong, Tran Thi Thuy</creatorcontrib><creatorcontrib>Linh, Nguyen Ngoc</creatorcontrib><creatorcontrib>Chinh, Nguyen Thuy</creatorcontrib><creatorcontrib>Linh, Duong Khanh</creatorcontrib><creatorcontrib>Hung, Ha Manh</creatorcontrib><creatorcontrib>Hoang, Thai</creatorcontrib><creatorcontrib>Khoe, Le Van</creatorcontrib><creatorcontrib>Van Meervelt, Luc</creatorcontrib><title>Crystal structure of potassium hydrogen bis((E)-2{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate)</title><title>ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS</title><description>The synthesis and spectroscopic data of (E)-2-{4-[3-(thio-phen-3-yl)acrylo-yl]phen-oxy}acetic acid are described. Crystallization from an ethanol-water mixture resulted in the title compound, C30H23KO8S2 or [K(C15H11O4S)(C15H12O4S)] n , containing one mol-ecule of the acid and one mol-ecule of the potassium salt in the asymmetric unit. Both mol-ecules share the H atom between their carboxyl groups and a potassium ion. The C=C bonds display an E configuration. The thio-phene and phenyl rings in the two mol-ecules are inclined by 43.3 (2) and 22.7 (2)°. The potassium ion is octa-hedrally coordinated by six O atoms. This distorted octa-hedron shares on opposite sides two oxygen atoms with inversion-related octa-hedra, resulting in chains of octa-hedra running in the [010] direction, which form ladder-like chains by C-H⋯π inter-actions. A Hirshfeld surface analysis indicates that the highest contributions to the surface contacts arise from inter-actions in which H atoms are involved, with the most important contribution being from H⋯H (31.6 and 31.9% for the two mol-ecules) inter-actions.</description><issn>2056-9890</issn><issn>2056-9890</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>FZOIL</sourceid><recordid>eNqVys1qAjEYheFQKlTq3EN2ziCBmMzvWiy9gO5KCXHMOKNxMuT7IgbpvddCF122q_NyeB7IXPCiZE3d8Mdf_UQSgCPnfJ0XsizEnKiNj4DaUkAfWgzeUNfRyaEGGMKZ9nHv3cGMdDdAmm4zJm45e5csxX5wU29GJlm0mW59tC7aj-_LXeOnbg1qNNmCzDptwSQ_-0yWL9u3zSs7BWvCxYxqD9Mdq7WQeVFWdaPKqpKilv-Rq79JhVeUXyKZVLs</recordid><startdate>202106</startdate><enddate>202106</enddate><creator>Trung, Vu Quoc</creator><creator>Linh, Phan Thuy</creator><creator>Dai, Do Ba</creator><creator>Duong, Tran Thi Thuy</creator><creator>Linh, Nguyen Ngoc</creator><creator>Chinh, Nguyen Thuy</creator><creator>Linh, Duong Khanh</creator><creator>Hung, Ha Manh</creator><creator>Hoang, Thai</creator><creator>Khoe, Le Van</creator><creator>Van Meervelt, Luc</creator><general>INT UNION CRYSTALLOGRAPHY</general><scope>FZOIL</scope></search><sort><creationdate>202106</creationdate><title>Crystal structure of potassium hydrogen bis((E)-2{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate)</title><author>Trung, Vu Quoc ; Linh, Phan Thuy ; Dai, Do Ba ; Duong, Tran Thi Thuy ; Linh, Nguyen Ngoc ; Chinh, Nguyen Thuy ; Linh, Duong Khanh ; Hung, Ha Manh ; Hoang, Thai ; Khoe, Le Van ; Van Meervelt, Luc</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-kuleuven_dspace_123456789_6773283</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Trung, Vu Quoc</creatorcontrib><creatorcontrib>Linh, Phan Thuy</creatorcontrib><creatorcontrib>Dai, Do Ba</creatorcontrib><creatorcontrib>Duong, Tran Thi Thuy</creatorcontrib><creatorcontrib>Linh, Nguyen Ngoc</creatorcontrib><creatorcontrib>Chinh, Nguyen Thuy</creatorcontrib><creatorcontrib>Linh, Duong Khanh</creatorcontrib><creatorcontrib>Hung, Ha Manh</creatorcontrib><creatorcontrib>Hoang, Thai</creatorcontrib><creatorcontrib>Khoe, Le Van</creatorcontrib><creatorcontrib>Van Meervelt, Luc</creatorcontrib><collection>Lirias (KU Leuven Association)</collection><jtitle>ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Trung, Vu Quoc</au><au>Linh, Phan Thuy</au><au>Dai, Do Ba</au><au>Duong, Tran Thi Thuy</au><au>Linh, Nguyen Ngoc</au><au>Chinh, Nguyen Thuy</au><au>Linh, Duong Khanh</au><au>Hung, Ha Manh</au><au>Hoang, Thai</au><au>Khoe, Le Van</au><au>Van Meervelt, Luc</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Crystal structure of potassium hydrogen bis((E)-2{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate)</atitle><jtitle>ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS</jtitle><date>2021-06</date><risdate>2021</risdate><volume>77</volume><issue>Pt 6</issue><spage>609</spage><epage>+</epage><pages>609-+</pages><issn>2056-9890</issn><eissn>2056-9890</eissn><abstract>The synthesis and spectroscopic data of (E)-2-{4-[3-(thio-phen-3-yl)acrylo-yl]phen-oxy}acetic acid are described. Crystallization from an ethanol-water mixture resulted in the title compound, C30H23KO8S2 or [K(C15H11O4S)(C15H12O4S)] n , containing one mol-ecule of the acid and one mol-ecule of the potassium salt in the asymmetric unit. Both mol-ecules share the H atom between their carboxyl groups and a potassium ion. The C=C bonds display an E configuration. The thio-phene and phenyl rings in the two mol-ecules are inclined by 43.3 (2) and 22.7 (2)°. The potassium ion is octa-hedrally coordinated by six O atoms. This distorted octa-hedron shares on opposite sides two oxygen atoms with inversion-related octa-hedra, resulting in chains of octa-hedra running in the [010] direction, which form ladder-like chains by C-H⋯π inter-actions. A Hirshfeld surface analysis indicates that the highest contributions to the surface contacts arise from inter-actions in which H atoms are involved, with the most important contribution being from H⋯H (31.6 and 31.9% for the two mol-ecules) inter-actions.</abstract><pub>INT UNION CRYSTALLOGRAPHY</pub><oa>free_for_read</oa></addata></record> |
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title | Crystal structure of potassium hydrogen bis((E)-2{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate) |
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