1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate
The molecular structure of the title triester compound, C17H20O8, consists of a benzodioxole fused‐ring system, an ethoxycarbonylmethyl group and two methoxycarbonyl groups arranged around a tetrahedral carbon center. Unlike similar triesters, which are oils, the title compound crystallizes at room...
Gespeichert in:
| Veröffentlicht in: | Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2008-08, Vol.64 (8), p.o456-o458 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | o458 |
|---|---|
| container_issue | 8 |
| container_start_page | o456 |
| container_title | Acta crystallographica. Section C, Crystal structure communications |
| container_volume | 64 |
| creator | Hathaway, Bruce A. Kilgore, Uriah J. Bond, Marcus R. |
| description | The molecular structure of the title triester compound, C17H20O8, consists of a benzodioxole fused‐ring system, an ethoxycarbonylmethyl group and two methoxycarbonyl groups arranged around a tetrahedral carbon center. Unlike similar triesters, which are oils, the title compound crystallizes at room temperature as interdigitated bilayers of triester molecules, with short O...H contacts from the methylene H atoms of benzodioxole to the carbonyl O atom of the ethoxycarbonylmethyl group and to a ring O atom of the benzodioxole group of a neighboring molecule within the bilayer. The persistence of these short C—H...O interactions from the activated H atoms of the benzodioxole ring at both 100 and 300 K indicate that they help provide the stabilization necessary for crystallization from the oil. |
| doi_str_mv | 10.1107/S0108270108021392 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_69396967</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1527504251</sourcerecordid><originalsourceid>FETCH-LOGICAL-c3265-e81b5e5107134fc93088d20f7cf8bfc57c2fca0068864af4ea3bcb909752324b3</originalsourceid><addsrcrecordid>eNqFkU1vEzEQhi1ERdPAD-CCEAdUpJiOPeuvY5R-UFQVKkARJ8vreMWWTTbYGzXLr8fbRCCVQy8eWfO8r9_xEPKSwXvGQJ18AQaaq-EEztDwJ2TEJAAVSpinZDQ06NA_JEcp3QIA5xyfkUOmpeZS6BG5ZPSs-9E3r_mE00W9DPcXpMdsgrQMq9_tom63bUMF7Zt369iu3SpQNhnwLtbexbLd9o3rwnNyULkmhRf7Oibfzs--zj7Qq08Xl7PpFfWYn6RBs1IEkeMzLCpvELRecKiUr3RZeaE8r7wDkFrLwlVFcFj60oBRgiMvShyTtzvfHObXJqTOLuvkQ9PkYO0mWWnQSCPVoyAWYASiyOCbB-Btu4mrPITlgKyQmMuYsB3kY5tSDJVdx3rpYm8Z2GEb9r9tZM2rvfGmXIbFP8X--zOgd8Bd3YT-cUc7_T47n-ZIQ2i6k9apC9u_Uhd_2jy7EnZ-fWFvTvnHufo8twX-AUeGnxk</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>203146320</pqid></control><display><type>article</type><title>1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate</title><source>Wiley Online Library Journals Frontfile Complete</source><source>Alma/SFX Local Collection</source><creator>Hathaway, Bruce A. ; Kilgore, Uriah J. ; Bond, Marcus R.</creator><creatorcontrib>Hathaway, Bruce A. ; Kilgore, Uriah J. ; Bond, Marcus R.</creatorcontrib><description>The molecular structure of the title triester compound, C17H20O8, consists of a benzodioxole fused‐ring system, an ethoxycarbonylmethyl group and two methoxycarbonyl groups arranged around a tetrahedral carbon center. Unlike similar triesters, which are oils, the title compound crystallizes at room temperature as interdigitated bilayers of triester molecules, with short O...H contacts from the methylene H atoms of benzodioxole to the carbonyl O atom of the ethoxycarbonylmethyl group and to a ring O atom of the benzodioxole group of a neighboring molecule within the bilayer. The persistence of these short C—H...O interactions from the activated H atoms of the benzodioxole ring at both 100 and 300 K indicate that they help provide the stabilization necessary for crystallization from the oil.</description><identifier>ISSN: 0108-2701</identifier><identifier>EISSN: 1600-5759</identifier><identifier>DOI: 10.1107/S0108270108021392</identifier><identifier>PMID: 18682658</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>Atoms & subatomic particles ; Chemical compounds ; Crystallization ; Crystallography ; Molecular structure</subject><ispartof>Acta crystallographica. Section C, Crystal structure communications, 2008-08, Vol.64 (8), p.o456-o458</ispartof><rights>International Union of Crystallography, 2008</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1107%2FS0108270108021392$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1107%2FS0108270108021392$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,777,781,1412,27905,27906,45555,45556</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/18682658$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Hathaway, Bruce A.</creatorcontrib><creatorcontrib>Kilgore, Uriah J.</creatorcontrib><creatorcontrib>Bond, Marcus R.</creatorcontrib><title>1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate</title><title>Acta crystallographica. Section C, Crystal structure communications</title><addtitle>Acta Cryst. C</addtitle><description>The molecular structure of the title triester compound, C17H20O8, consists of a benzodioxole fused‐ring system, an ethoxycarbonylmethyl group and two methoxycarbonyl groups arranged around a tetrahedral carbon center. Unlike similar triesters, which are oils, the title compound crystallizes at room temperature as interdigitated bilayers of triester molecules, with short O...H contacts from the methylene H atoms of benzodioxole to the carbonyl O atom of the ethoxycarbonylmethyl group and to a ring O atom of the benzodioxole group of a neighboring molecule within the bilayer. The persistence of these short C—H...O interactions from the activated H atoms of the benzodioxole ring at both 100 and 300 K indicate that they help provide the stabilization necessary for crystallization from the oil.</description><subject>Atoms & subatomic particles</subject><subject>Chemical compounds</subject><subject>Crystallization</subject><subject>Crystallography</subject><subject>Molecular structure</subject><issn>0108-2701</issn><issn>1600-5759</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><recordid>eNqFkU1vEzEQhi1ERdPAD-CCEAdUpJiOPeuvY5R-UFQVKkARJ8vreMWWTTbYGzXLr8fbRCCVQy8eWfO8r9_xEPKSwXvGQJ18AQaaq-EEztDwJ2TEJAAVSpinZDQ06NA_JEcp3QIA5xyfkUOmpeZS6BG5ZPSs-9E3r_mE00W9DPcXpMdsgrQMq9_tom63bUMF7Zt369iu3SpQNhnwLtbexbLd9o3rwnNyULkmhRf7Oibfzs--zj7Qq08Xl7PpFfWYn6RBs1IEkeMzLCpvELRecKiUr3RZeaE8r7wDkFrLwlVFcFj60oBRgiMvShyTtzvfHObXJqTOLuvkQ9PkYO0mWWnQSCPVoyAWYASiyOCbB-Btu4mrPITlgKyQmMuYsB3kY5tSDJVdx3rpYm8Z2GEb9r9tZM2rvfGmXIbFP8X--zOgd8Bd3YT-cUc7_T47n-ZIQ2i6k9apC9u_Uhd_2jy7EnZ-fWFvTvnHufo8twX-AUeGnxk</recordid><startdate>200808</startdate><enddate>200808</enddate><creator>Hathaway, Bruce A.</creator><creator>Kilgore, Uriah J.</creator><creator>Bond, Marcus R.</creator><general>International Union of Crystallography</general><general>Wiley Subscription Services, Inc</general><scope>BSCLL</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>200808</creationdate><title>1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate</title><author>Hathaway, Bruce A. ; Kilgore, Uriah J. ; Bond, Marcus R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3265-e81b5e5107134fc93088d20f7cf8bfc57c2fca0068864af4ea3bcb909752324b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><topic>Atoms & subatomic particles</topic><topic>Chemical compounds</topic><topic>Crystallization</topic><topic>Crystallography</topic><topic>Molecular structure</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hathaway, Bruce A.</creatorcontrib><creatorcontrib>Kilgore, Uriah J.</creatorcontrib><creatorcontrib>Bond, Marcus R.</creatorcontrib><collection>Istex</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Acta crystallographica. Section C, Crystal structure communications</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hathaway, Bruce A.</au><au>Kilgore, Uriah J.</au><au>Bond, Marcus R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate</atitle><jtitle>Acta crystallographica. Section C, Crystal structure communications</jtitle><addtitle>Acta Cryst. C</addtitle><date>2008-08</date><risdate>2008</risdate><volume>64</volume><issue>8</issue><spage>o456</spage><epage>o458</epage><pages>o456-o458</pages><issn>0108-2701</issn><eissn>1600-5759</eissn><abstract>The molecular structure of the title triester compound, C17H20O8, consists of a benzodioxole fused‐ring system, an ethoxycarbonylmethyl group and two methoxycarbonyl groups arranged around a tetrahedral carbon center. Unlike similar triesters, which are oils, the title compound crystallizes at room temperature as interdigitated bilayers of triester molecules, with short O...H contacts from the methylene H atoms of benzodioxole to the carbonyl O atom of the ethoxycarbonylmethyl group and to a ring O atom of the benzodioxole group of a neighboring molecule within the bilayer. The persistence of these short C—H...O interactions from the activated H atoms of the benzodioxole ring at both 100 and 300 K indicate that they help provide the stabilization necessary for crystallization from the oil.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><pmid>18682658</pmid><doi>10.1107/S0108270108021392</doi></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0108-2701 |
| ispartof | Acta crystallographica. Section C, Crystal structure communications, 2008-08, Vol.64 (8), p.o456-o458 |
| issn | 0108-2701 1600-5759 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_69396967 |
| source | Wiley Online Library Journals Frontfile Complete; Alma/SFX Local Collection |
| subjects | Atoms & subatomic particles Chemical compounds Crystallization Crystallography Molecular structure |
| title | 1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-20T11%3A49%3A51IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=1-Ethyl%202,2-dimethyl%203-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate&rft.jtitle=Acta%20crystallographica.%20Section%20C,%20Crystal%20structure%20communications&rft.au=Hathaway,%20Bruce%20A.&rft.date=2008-08&rft.volume=64&rft.issue=8&rft.spage=o456&rft.epage=o458&rft.pages=o456-o458&rft.issn=0108-2701&rft.eissn=1600-5759&rft_id=info:doi/10.1107/S0108270108021392&rft_dat=%3Cproquest_cross%3E1527504251%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=203146320&rft_id=info:pmid/18682658&rfr_iscdi=true |