Complex Polymorphic System of Gallic AcidFive Monohydrates, Three Anhydrates, and over 20 Solvates
We report the structure of the fifth monohydrate of gallic acid and two additional anhydrate polymorphs and evidence of at least 22 other solvates formed, many containing water and another solvent. This unprecedented number of monohydrate polymorphs and diversity of solid forms is consistent with th...
Gespeichert in:
| Veröffentlicht in: | Crystal growth & design 2013-01, Vol.13 (1), p.19-23 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 23 |
|---|---|
| container_issue | 1 |
| container_start_page | 19 |
| container_title | Crystal growth & design |
| container_volume | 13 |
| creator | Braun, Doris E Bhardwaj, Rajni M Florence, Alastair J Tocher, Derek A Price, Sarah L |
| description | We report the structure of the fifth monohydrate of gallic acid and two additional anhydrate polymorphs and evidence of at least 22 other solvates formed, many containing water and another solvent. This unprecedented number of monohydrate polymorphs and diversity of solid forms is consistent with the anhydrate and monohydrate crystal energy landscapes, showing both a wide range of packing motifs and also some structures differing only in proton positions. By aiding the solution of structures from powder X-ray diffraction data and guiding the screening, the computational studies help explain the complex polymorphism of gallic acid. This is industrially relevant, as the three anhydrates are stable at ambient conditions but hydration/dehydration behavior is very dependent on relative humidity and phase purity. |
| doi_str_mv | 10.1021/cg301506x |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_3557919</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1753505218</sourcerecordid><originalsourceid>FETCH-LOGICAL-a468t-373d922775e4ffa96c27ad6e76790990388b8770fc146b1d3c1c7d1e6cba7913</originalsourceid><addsrcrecordid>eNqFkd9KIzEUxoPsYtXdC19AciMoWM2fyZ-5EUqxuuCiYO9DmjnTjmQm3WRa2ifxVXyqfYYdsba7IOxVDl9--c7J-RA6puSSEkav3JQTKohc7aEDKpjuK0HEl48607yHDlN6JoQoyfk-6jHOldaMHyAYhnruYYUfg1_XIc5nlcNP69RCjUOJb633nTBwVfH75XVULQH_DE2YrYtoW0gXeDyLAHjQ7BTbFDgsIWJG8FPwyzf1G_paWp_g--Y8QuPRzXh4179_uP0xHNz3bSZ12-eKFzljSgnIytLm0jFlCwlKqpzkOeFaT7RSpHQ0kxNacEedKihIN7Eqp_wIXb_bzheTGgoHTRutN_NY1TauTbCV-femqWZmGpaGC9G9zzuDs41BDL8WkFpTV8mB97aBsEiGaiaFzBVj_0eV4F0KjOoOPX9HXQwpRSi3E1Fi3gI02wA79uTvL2zJj8Q64HQD2OSsL6NtXJV2nKJcZoTuOOuSeQ6L2HSL_6ThH95JsAA</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1753505218</pqid></control><display><type>article</type><title>Complex Polymorphic System of Gallic AcidFive Monohydrates, Three Anhydrates, and over 20 Solvates</title><source>ACS Publications</source><creator>Braun, Doris E ; Bhardwaj, Rajni M ; Florence, Alastair J ; Tocher, Derek A ; Price, Sarah L</creator><creatorcontrib>Braun, Doris E ; Bhardwaj, Rajni M ; Florence, Alastair J ; Tocher, Derek A ; Price, Sarah L</creatorcontrib><description>We report the structure of the fifth monohydrate of gallic acid and two additional anhydrate polymorphs and evidence of at least 22 other solvates formed, many containing water and another solvent. This unprecedented number of monohydrate polymorphs and diversity of solid forms is consistent with the anhydrate and monohydrate crystal energy landscapes, showing both a wide range of packing motifs and also some structures differing only in proton positions. By aiding the solution of structures from powder X-ray diffraction data and guiding the screening, the computational studies help explain the complex polymorphism of gallic acid. This is industrially relevant, as the three anhydrates are stable at ambient conditions but hydration/dehydration behavior is very dependent on relative humidity and phase purity.</description><identifier>ISSN: 1528-7483</identifier><identifier>EISSN: 1528-7505</identifier><identifier>DOI: 10.1021/cg301506x</identifier><identifier>PMID: 23378823</identifier><language>eng</language><publisher>Washington,DC: American Chemical Society</publisher><subject>Communication ; Computation ; Condensed matter: structure, mechanical and thermal properties ; Cross-disciplinary physics: materials science; rheology ; Crystal structure ; Crystalline state (including molecular motions in solids) ; Crystallographic aspects of phase transformations; pressure effects ; Diffraction ; Exact sciences and technology ; Gallic acid ; Growth from solutions ; Hydration ; Landscapes ; Materials science ; Methods of crystal growth; physics of crystal growth ; Physics ; Relative humidity ; Solvents ; Structure of solids and liquids; crystallography ; Structure of specific crystalline solids</subject><ispartof>Crystal growth & design, 2013-01, Vol.13 (1), p.19-23</ispartof><rights>Copyright © 2012 American Chemical Society</rights><rights>2014 INIST-CNRS</rights><rights>Copyright © 2012 American Chemical Society 2012 American Chemical Society</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a468t-373d922775e4ffa96c27ad6e76790990388b8770fc146b1d3c1c7d1e6cba7913</citedby><cites>FETCH-LOGICAL-a468t-373d922775e4ffa96c27ad6e76790990388b8770fc146b1d3c1c7d1e6cba7913</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/cg301506x$$EPDF$$P50$$Gacs$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/cg301506x$$EHTML$$P50$$Gacs$$Hfree_for_read</linktohtml><link.rule.ids>230,314,776,780,881,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=27136401$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/23378823$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Braun, Doris E</creatorcontrib><creatorcontrib>Bhardwaj, Rajni M</creatorcontrib><creatorcontrib>Florence, Alastair J</creatorcontrib><creatorcontrib>Tocher, Derek A</creatorcontrib><creatorcontrib>Price, Sarah L</creatorcontrib><title>Complex Polymorphic System of Gallic AcidFive Monohydrates, Three Anhydrates, and over 20 Solvates</title><title>Crystal growth & design</title><addtitle>Cryst. Growth Des</addtitle><description>We report the structure of the fifth monohydrate of gallic acid and two additional anhydrate polymorphs and evidence of at least 22 other solvates formed, many containing water and another solvent. This unprecedented number of monohydrate polymorphs and diversity of solid forms is consistent with the anhydrate and monohydrate crystal energy landscapes, showing both a wide range of packing motifs and also some structures differing only in proton positions. By aiding the solution of structures from powder X-ray diffraction data and guiding the screening, the computational studies help explain the complex polymorphism of gallic acid. This is industrially relevant, as the three anhydrates are stable at ambient conditions but hydration/dehydration behavior is very dependent on relative humidity and phase purity.</description><subject>Communication</subject><subject>Computation</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Crystal structure</subject><subject>Crystalline state (including molecular motions in solids)</subject><subject>Crystallographic aspects of phase transformations; pressure effects</subject><subject>Diffraction</subject><subject>Exact sciences and technology</subject><subject>Gallic acid</subject><subject>Growth from solutions</subject><subject>Hydration</subject><subject>Landscapes</subject><subject>Materials science</subject><subject>Methods of crystal growth; physics of crystal growth</subject><subject>Physics</subject><subject>Relative humidity</subject><subject>Solvents</subject><subject>Structure of solids and liquids; crystallography</subject><subject>Structure of specific crystalline solids</subject><issn>1528-7483</issn><issn>1528-7505</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>N~.</sourceid><recordid>eNqFkd9KIzEUxoPsYtXdC19AciMoWM2fyZ-5EUqxuuCiYO9DmjnTjmQm3WRa2ifxVXyqfYYdsba7IOxVDl9--c7J-RA6puSSEkav3JQTKohc7aEDKpjuK0HEl48607yHDlN6JoQoyfk-6jHOldaMHyAYhnruYYUfg1_XIc5nlcNP69RCjUOJb633nTBwVfH75XVULQH_DE2YrYtoW0gXeDyLAHjQ7BTbFDgsIWJG8FPwyzf1G_paWp_g--Y8QuPRzXh4179_uP0xHNz3bSZ12-eKFzljSgnIytLm0jFlCwlKqpzkOeFaT7RSpHQ0kxNacEedKihIN7Eqp_wIXb_bzheTGgoHTRutN_NY1TauTbCV-femqWZmGpaGC9G9zzuDs41BDL8WkFpTV8mB97aBsEiGaiaFzBVj_0eV4F0KjOoOPX9HXQwpRSi3E1Fi3gI02wA79uTvL2zJj8Q64HQD2OSsL6NtXJV2nKJcZoTuOOuSeQ6L2HSL_6ThH95JsAA</recordid><startdate>20130102</startdate><enddate>20130102</enddate><creator>Braun, Doris E</creator><creator>Bhardwaj, Rajni M</creator><creator>Florence, Alastair J</creator><creator>Tocher, Derek A</creator><creator>Price, Sarah L</creator><general>American Chemical Society</general><scope>N~.</scope><scope>IQODW</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><scope>5PM</scope></search><sort><creationdate>20130102</creationdate><title>Complex Polymorphic System of Gallic AcidFive Monohydrates, Three Anhydrates, and over 20 Solvates</title><author>Braun, Doris E ; Bhardwaj, Rajni M ; Florence, Alastair J ; Tocher, Derek A ; Price, Sarah L</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a468t-373d922775e4ffa96c27ad6e76790990388b8770fc146b1d3c1c7d1e6cba7913</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Communication</topic><topic>Computation</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Crystal structure</topic><topic>Crystalline state (including molecular motions in solids)</topic><topic>Crystallographic aspects of phase transformations; pressure effects</topic><topic>Diffraction</topic><topic>Exact sciences and technology</topic><topic>Gallic acid</topic><topic>Growth from solutions</topic><topic>Hydration</topic><topic>Landscapes</topic><topic>Materials science</topic><topic>Methods of crystal growth; physics of crystal growth</topic><topic>Physics</topic><topic>Relative humidity</topic><topic>Solvents</topic><topic>Structure of solids and liquids; crystallography</topic><topic>Structure of specific crystalline solids</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Braun, Doris E</creatorcontrib><creatorcontrib>Bhardwaj, Rajni M</creatorcontrib><creatorcontrib>Florence, Alastair J</creatorcontrib><creatorcontrib>Tocher, Derek A</creatorcontrib><creatorcontrib>Price, Sarah L</creatorcontrib><collection>American Chemical Society (ACS) Open Access</collection><collection>Pascal-Francis</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><collection>PubMed Central (Full Participant titles)</collection><jtitle>Crystal growth & design</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Braun, Doris E</au><au>Bhardwaj, Rajni M</au><au>Florence, Alastair J</au><au>Tocher, Derek A</au><au>Price, Sarah L</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Complex Polymorphic System of Gallic AcidFive Monohydrates, Three Anhydrates, and over 20 Solvates</atitle><jtitle>Crystal growth & design</jtitle><addtitle>Cryst. Growth Des</addtitle><date>2013-01-02</date><risdate>2013</risdate><volume>13</volume><issue>1</issue><spage>19</spage><epage>23</epage><pages>19-23</pages><issn>1528-7483</issn><eissn>1528-7505</eissn><abstract>We report the structure of the fifth monohydrate of gallic acid and two additional anhydrate polymorphs and evidence of at least 22 other solvates formed, many containing water and another solvent. This unprecedented number of monohydrate polymorphs and diversity of solid forms is consistent with the anhydrate and monohydrate crystal energy landscapes, showing both a wide range of packing motifs and also some structures differing only in proton positions. By aiding the solution of structures from powder X-ray diffraction data and guiding the screening, the computational studies help explain the complex polymorphism of gallic acid. This is industrially relevant, as the three anhydrates are stable at ambient conditions but hydration/dehydration behavior is very dependent on relative humidity and phase purity.</abstract><cop>Washington,DC</cop><pub>American Chemical Society</pub><pmid>23378823</pmid><doi>10.1021/cg301506x</doi><tpages>5</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1528-7483 |
| ispartof | Crystal growth & design, 2013-01, Vol.13 (1), p.19-23 |
| issn | 1528-7483 1528-7505 |
| language | eng |
| recordid | cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_3557919 |
| source | ACS Publications |
| subjects | Communication Computation Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Crystal structure Crystalline state (including molecular motions in solids) Crystallographic aspects of phase transformations pressure effects Diffraction Exact sciences and technology Gallic acid Growth from solutions Hydration Landscapes Materials science Methods of crystal growth physics of crystal growth Physics Relative humidity Solvents Structure of solids and liquids crystallography Structure of specific crystalline solids |
| title | Complex Polymorphic System of Gallic AcidFive Monohydrates, Three Anhydrates, and over 20 Solvates |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-02T02%3A36%3A22IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_pubme&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Complex%20Polymorphic%20System%20of%20Gallic%20Acid%EE%97%B8Five%20Monohydrates,%20Three%20Anhydrates,%20and%20over%2020%20Solvates&rft.jtitle=Crystal%20growth%20&%20design&rft.au=Braun,%20Doris%20E&rft.date=2013-01-02&rft.volume=13&rft.issue=1&rft.spage=19&rft.epage=23&rft.pages=19-23&rft.issn=1528-7483&rft.eissn=1528-7505&rft_id=info:doi/10.1021/cg301506x&rft_dat=%3Cproquest_pubme%3E1753505218%3C/proquest_pubme%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1753505218&rft_id=info:pmid/23378823&rfr_iscdi=true |