The Crystal Structure of Anhydrous β-Caffeine as Determined from X-ray Powder-Diffraction Data
The crystal structure of the low‐temperature form of anhydrous caffeine has been determined by using X‐ray powder‐diffraction data with a combined simulated‐annealing/Rietveld method. Anhydrous caffeine crystallises with five crystallographically independent molecules in a monoclinic C‐centred unit...
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| Veröffentlicht in: | Chemistry : a European journal 2007-01, Vol.13 (10), p.2908-2911 |
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| creator | Lehmann, Christian W. Stowasser, Frank |
| description | The crystal structure of the low‐temperature form of anhydrous caffeine has been determined by using X‐ray powder‐diffraction data with a combined simulated‐annealing/Rietveld method. Anhydrous caffeine crystallises with five crystallographically independent molecules in a monoclinic C‐centred unit cell with dimensions of a=43.0390(17), b=15.0676(6) and c=6.95314(14) Å and a β angle of 99.027(2)°.
Caffeine crystals: A further piece in the jigsaw puzzle of the solid‐state behaviour and crystal forms of caffeine has been put into place. The complexity of the crystal structure of anhydrous caffeine (see figure) is a hint at why all earlier attempts to elucidate this structure failed. |
| doi_str_mv | 10.1002/chem.200600973 |
| format | Article |
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Caffeine crystals: A further piece in the jigsaw puzzle of the solid‐state behaviour and crystal forms of caffeine has been put into place. The complexity of the crystal structure of anhydrous caffeine (see figure) is a hint at why all earlier attempts to elucidate this structure failed.</description><identifier>ISSN: 0947-6539</identifier><identifier>EISSN: 1521-3765</identifier><identifier>DOI: 10.1002/chem.200600973</identifier><identifier>PMID: 17200930</identifier><language>eng</language><publisher>Weinheim: WILEY-VCH Verlag</publisher><subject>caffeine ; Caffeine - chemistry ; Carbon - chemistry ; Cold Temperature ; Models, Molecular ; organic crystals ; Powder Diffraction ; real-space methods ; structure elucidation ; X-Ray Diffraction</subject><ispartof>Chemistry : a European journal, 2007-01, Vol.13 (10), p.2908-2911</ispartof><rights>Copyright © 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4143-51b29459e6946af2b2dca385535430587a3f6230db21306bc14458961b49e943</citedby><cites>FETCH-LOGICAL-c4143-51b29459e6946af2b2dca385535430587a3f6230db21306bc14458961b49e943</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fchem.200600973$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fchem.200600973$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1417,27924,27925,45574,45575</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/17200930$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Lehmann, Christian W.</creatorcontrib><creatorcontrib>Stowasser, Frank</creatorcontrib><title>The Crystal Structure of Anhydrous β-Caffeine as Determined from X-ray Powder-Diffraction Data</title><title>Chemistry : a European journal</title><addtitle>Chemistry - A European Journal</addtitle><description>The crystal structure of the low‐temperature form of anhydrous caffeine has been determined by using X‐ray powder‐diffraction data with a combined simulated‐annealing/Rietveld method. Anhydrous caffeine crystallises with five crystallographically independent molecules in a monoclinic C‐centred unit cell with dimensions of a=43.0390(17), b=15.0676(6) and c=6.95314(14) Å and a β angle of 99.027(2)°.
Caffeine crystals: A further piece in the jigsaw puzzle of the solid‐state behaviour and crystal forms of caffeine has been put into place. The complexity of the crystal structure of anhydrous caffeine (see figure) is a hint at why all earlier attempts to elucidate this structure failed.</description><subject>caffeine</subject><subject>Caffeine - chemistry</subject><subject>Carbon - chemistry</subject><subject>Cold Temperature</subject><subject>Models, Molecular</subject><subject>organic crystals</subject><subject>Powder Diffraction</subject><subject>real-space methods</subject><subject>structure elucidation</subject><subject>X-Ray Diffraction</subject><issn>0947-6539</issn><issn>1521-3765</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkMFu1DAURS0EotPCliXyip2ntp_txMsqU9pKbQF1BOwsJ3nWBJJJaycq-a1-SL-pqWZU2LGynnTOkXwJ-SD4UnAuj6sNdkvJueHcZvCKLISWgkFm9Guy4FZlzGiwB-QwpV98ZgzAW3IgslmxwBfErTdIizilwbf0ZohjNYwRaR_oyXYz1bEfE318YIUPAZstUp_oCgeM3XzUNMS-oz9Z9BP92t_XGNmqCSH6amj6LV35wb8jb4JvE77fv0dk_fl0XZyzyy9nF8XJJauUUMC0KKVV2qKxyvggS1lXHnKtQSvgOs88BCOB16UUwE1ZCaV0bo0olUWr4Ih82mVvY383Yhpc16QK29Zvcf6Cy7iCHHQ2g8sdWMU-pYjB3cam83FygrvnRd3zou5l0Vn4uC-PZYf1X3w_4QzYHXDftDj9J-eK89Orf-Ns5zZpwD8vro-_nckg0-7H9ZnLv6-_yZsr4a7hCZiYkNg</recordid><startdate>20070101</startdate><enddate>20070101</enddate><creator>Lehmann, Christian W.</creator><creator>Stowasser, Frank</creator><general>WILEY-VCH Verlag</general><general>WILEY‐VCH Verlag</general><scope>BSCLL</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20070101</creationdate><title>The Crystal Structure of Anhydrous β-Caffeine as Determined from X-ray Powder-Diffraction Data</title><author>Lehmann, Christian W. ; Stowasser, Frank</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4143-51b29459e6946af2b2dca385535430587a3f6230db21306bc14458961b49e943</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><topic>caffeine</topic><topic>Caffeine - chemistry</topic><topic>Carbon - chemistry</topic><topic>Cold Temperature</topic><topic>Models, Molecular</topic><topic>organic crystals</topic><topic>Powder Diffraction</topic><topic>real-space methods</topic><topic>structure elucidation</topic><topic>X-Ray Diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lehmann, Christian W.</creatorcontrib><creatorcontrib>Stowasser, Frank</creatorcontrib><collection>Istex</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Chemistry : a European journal</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lehmann, Christian W.</au><au>Stowasser, Frank</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The Crystal Structure of Anhydrous β-Caffeine as Determined from X-ray Powder-Diffraction Data</atitle><jtitle>Chemistry : a European journal</jtitle><addtitle>Chemistry - A European Journal</addtitle><date>2007-01-01</date><risdate>2007</risdate><volume>13</volume><issue>10</issue><spage>2908</spage><epage>2911</epage><pages>2908-2911</pages><issn>0947-6539</issn><eissn>1521-3765</eissn><abstract>The crystal structure of the low‐temperature form of anhydrous caffeine has been determined by using X‐ray powder‐diffraction data with a combined simulated‐annealing/Rietveld method. Anhydrous caffeine crystallises with five crystallographically independent molecules in a monoclinic C‐centred unit cell with dimensions of a=43.0390(17), b=15.0676(6) and c=6.95314(14) Å and a β angle of 99.027(2)°.
Caffeine crystals: A further piece in the jigsaw puzzle of the solid‐state behaviour and crystal forms of caffeine has been put into place. The complexity of the crystal structure of anhydrous caffeine (see figure) is a hint at why all earlier attempts to elucidate this structure failed.</abstract><cop>Weinheim</cop><pub>WILEY-VCH Verlag</pub><pmid>17200930</pmid><doi>10.1002/chem.200600973</doi><tpages>4</tpages></addata></record> |
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| subjects | caffeine Caffeine - chemistry Carbon - chemistry Cold Temperature Models, Molecular organic crystals Powder Diffraction real-space methods structure elucidation X-Ray Diffraction |
| title | The Crystal Structure of Anhydrous β-Caffeine as Determined from X-ray Powder-Diffraction Data |
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