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Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]acetate
The title compound, C H N O S, was synthesized by reaction of 2-mercapto-3-phenyl-quinazolin-4(3 )-one with ethyl chloro-acetate. The quinazoline ring forms a dihedral angle of 86.83 (5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531 (13): 0.469 ...
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| Published in: | Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2020-05, Vol.76 (Pt 5), p.668-672 |
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| Main Authors: | , , , , , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c465t-c45daa78fddc5ddea3f1c69d21d38d4f2dff5507ebc7e0421e7a9094e919906b3 |
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| cites | cdi_FETCH-LOGICAL-c465t-c45daa78fddc5ddea3f1c69d21d38d4f2dff5507ebc7e0421e7a9094e919906b3 |
| container_end_page | 672 |
| container_issue | Pt 5 |
| container_start_page | 668 |
| container_title | Acta crystallographica. Section E, Crystallographic communications |
| container_volume | 76 |
| creator | Nguyen Tien, Cong Nguyen Tan, Quang Pham Duc, Dung Tran Hoang, Phuong Nguyen Dang, Dat Truong Minh, Luong Van Meervelt, Luc |
| description | The title compound, C
H
N
O
S, was synthesized by reaction of 2-mercapto-3-phenyl-quinazolin-4(3
)-one with ethyl chloro-acetate. The quinazoline ring forms a dihedral angle of 86.83 (5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531 (13): 0.469 (13) ratio. In the crystal, C-H⋯O hydrogen-bonding inter-actions result in the formation of columns running in the [010] direction. Two parallel columns further inter-act by C-H⋯O hydrogen bonds. The most important contributions to the surface contacts are from H⋯H (48.4%), C⋯H/H⋯C (21.5%) and O⋯H/H⋯O (18.7%) inter-actions, as concluded from a Hirshfeld analysis. |
| doi_str_mv | 10.1107/S2056989020005071 |
| format | article |
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H
N
O
S, was synthesized by reaction of 2-mercapto-3-phenyl-quinazolin-4(3
)-one with ethyl chloro-acetate. The quinazoline ring forms a dihedral angle of 86.83 (5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531 (13): 0.469 (13) ratio. In the crystal, C-H⋯O hydrogen-bonding inter-actions result in the formation of columns running in the [010] direction. Two parallel columns further inter-act by C-H⋯O hydrogen bonds. The most important contributions to the surface contacts are from H⋯H (48.4%), C⋯H/H⋯C (21.5%) and O⋯H/H⋯O (18.7%) inter-actions, as concluded from a Hirshfeld analysis.</description><identifier>ISSN: 2056-9890</identifier><identifier>EISSN: 2056-9890</identifier><identifier>DOI: 10.1107/S2056989020005071</identifier><identifier>PMID: 32431930</identifier><language>eng</language><publisher>England: International Union of Crystallography</publisher><subject>crystal structure ; hirshfeld analysis ; hydrogen bonding ; quinazolin-4-one ; Research Communications</subject><ispartof>Acta crystallographica. Section E, Crystallographic communications, 2020-05, Vol.76 (Pt 5), p.668-672</ispartof><rights>Nguyen Tien et al. 2020.</rights><rights>Nguyen Tien et al. 2020 2020</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c465t-c45daa78fddc5ddea3f1c69d21d38d4f2dff5507ebc7e0421e7a9094e919906b3</citedby><cites>FETCH-LOGICAL-c465t-c45daa78fddc5ddea3f1c69d21d38d4f2dff5507ebc7e0421e7a9094e919906b3</cites><orcidid>0000-0003-2186-5209</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC7199254/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC7199254/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,724,777,781,882,27905,27906,53772,53774</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/32431930$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Nguyen Tien, Cong</creatorcontrib><creatorcontrib>Nguyen Tan, Quang</creatorcontrib><creatorcontrib>Pham Duc, Dung</creatorcontrib><creatorcontrib>Tran Hoang, Phuong</creatorcontrib><creatorcontrib>Nguyen Dang, Dat</creatorcontrib><creatorcontrib>Truong Minh, Luong</creatorcontrib><creatorcontrib>Van Meervelt, Luc</creatorcontrib><title>Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]acetate</title><title>Acta crystallographica. Section E, Crystallographic communications</title><addtitle>Acta Crystallogr E Crystallogr Commun</addtitle><description>The title compound, C
H
N
O
S, was synthesized by reaction of 2-mercapto-3-phenyl-quinazolin-4(3
)-one with ethyl chloro-acetate. The quinazoline ring forms a dihedral angle of 86.83 (5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531 (13): 0.469 (13) ratio. In the crystal, C-H⋯O hydrogen-bonding inter-actions result in the formation of columns running in the [010] direction. Two parallel columns further inter-act by C-H⋯O hydrogen bonds. The most important contributions to the surface contacts are from H⋯H (48.4%), C⋯H/H⋯C (21.5%) and O⋯H/H⋯O (18.7%) inter-actions, as concluded from a Hirshfeld analysis.</description><subject>crystal structure</subject><subject>hirshfeld analysis</subject><subject>hydrogen bonding</subject><subject>quinazolin-4-one</subject><subject>Research Communications</subject><issn>2056-9890</issn><issn>2056-9890</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>DOA</sourceid><recordid>eNplkV1rFTEQhoMothz7A7yRvaxgNJ-7mxtBih-FghfVK5GQTSbdlJzNaZItrr_ePZ5aWrxJhndmnpnhReglJW8pJd27S0Zkq3pFGCFEko4-Qcd7Ce-1pw_iI3RSyvVaRIXkrWTP0RFnglPFyTEaLpepjlBCaczkmlLzbOucoUm-gTousWH4x6nA6VfCHO9GmJaI-RuBXcDj4nLCN3OYzO8Uw4QZXuLrMkdvpjX6aSxUU-EFeuZNLHBy92_Q908fv519wRdfP5-ffbjAVrSyrq90xnS9d85K58BwT22rHKOO90545ryX650w2A6IYBQ6o4gSoKhSpB34Bp0fuC6Za73LYWvyopMJ-q-Q8pU2uQYbQVvTChCitbZzQvRCMQMtZXTwQ696YVbW-wNrNw9bcBammk18BH2cmcKor9Kt7tZlmBQr4PQOkNPNDKXqbSgWYjQTpLloJojkRPDVkg2ih1KbUykZ_P0YSvTeav2f1WvPq4f73Xf8M5b_AdqRpG4</recordid><startdate>20200501</startdate><enddate>20200501</enddate><creator>Nguyen Tien, Cong</creator><creator>Nguyen Tan, Quang</creator><creator>Pham Duc, Dung</creator><creator>Tran Hoang, Phuong</creator><creator>Nguyen Dang, Dat</creator><creator>Truong Minh, Luong</creator><creator>Van Meervelt, Luc</creator><general>International Union of Crystallography</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>5PM</scope><scope>DOA</scope><orcidid>https://orcid.org/0000-0003-2186-5209</orcidid></search><sort><creationdate>20200501</creationdate><title>Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]acetate</title><author>Nguyen Tien, Cong ; Nguyen Tan, Quang ; Pham Duc, Dung ; Tran Hoang, Phuong ; Nguyen Dang, Dat ; Truong Minh, Luong ; Van Meervelt, Luc</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c465t-c45daa78fddc5ddea3f1c69d21d38d4f2dff5507ebc7e0421e7a9094e919906b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>crystal structure</topic><topic>hirshfeld analysis</topic><topic>hydrogen bonding</topic><topic>quinazolin-4-one</topic><topic>Research Communications</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nguyen Tien, Cong</creatorcontrib><creatorcontrib>Nguyen Tan, Quang</creatorcontrib><creatorcontrib>Pham Duc, Dung</creatorcontrib><creatorcontrib>Tran Hoang, Phuong</creatorcontrib><creatorcontrib>Nguyen Dang, Dat</creatorcontrib><creatorcontrib>Truong Minh, Luong</creatorcontrib><creatorcontrib>Van Meervelt, Luc</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>Acta crystallographica. Section E, Crystallographic communications</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Nguyen Tien, Cong</au><au>Nguyen Tan, Quang</au><au>Pham Duc, Dung</au><au>Tran Hoang, Phuong</au><au>Nguyen Dang, Dat</au><au>Truong Minh, Luong</au><au>Van Meervelt, Luc</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]acetate</atitle><jtitle>Acta crystallographica. Section E, Crystallographic communications</jtitle><addtitle>Acta Crystallogr E Crystallogr Commun</addtitle><date>2020-05-01</date><risdate>2020</risdate><volume>76</volume><issue>Pt 5</issue><spage>668</spage><epage>672</epage><pages>668-672</pages><issn>2056-9890</issn><eissn>2056-9890</eissn><abstract>The title compound, C
H
N
O
S, was synthesized by reaction of 2-mercapto-3-phenyl-quinazolin-4(3
)-one with ethyl chloro-acetate. The quinazoline ring forms a dihedral angle of 86.83 (5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531 (13): 0.469 (13) ratio. In the crystal, C-H⋯O hydrogen-bonding inter-actions result in the formation of columns running in the [010] direction. Two parallel columns further inter-act by C-H⋯O hydrogen bonds. The most important contributions to the surface contacts are from H⋯H (48.4%), C⋯H/H⋯C (21.5%) and O⋯H/H⋯O (18.7%) inter-actions, as concluded from a Hirshfeld analysis.</abstract><cop>England</cop><pub>International Union of Crystallography</pub><pmid>32431930</pmid><doi>10.1107/S2056989020005071</doi><tpages>5</tpages><orcidid>https://orcid.org/0000-0003-2186-5209</orcidid><oa>free_for_read</oa></addata></record> |
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| ispartof | Acta crystallographica. Section E, Crystallographic communications, 2020-05, Vol.76 (Pt 5), p.668-672 |
| issn | 2056-9890 2056-9890 |
| language | eng |
| recordid | cdi_doaj_primary_oai_doaj_org_article_ca64e446cc7d448492ae6121bfb8984a |
| source | PubMed Central |
| subjects | crystal structure hirshfeld analysis hydrogen bonding quinazolin-4-one Research Communications |
| title | Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]acetate |
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