Crystal and molecular structures of 1-(2-carboxypropan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (1) (C17H21NO4) and 1-(2-carbamoyl propan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (2) (C17H22N2O3)
Identifieur interne : 000863 ( Istex/Corpus ); précédent : 000862; suivant : 000864Crystal and molecular structures of 1-(2-carboxypropan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (1) (C17H21NO4) and 1-(2-carbamoyl propan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (2) (C17H22N2O3)
Auteurs : G. D. Bujacz ; M. W. Wieczorek ; E. GalasSource :
- Journal of Crystallographic and Spectroscopic Research [ 0277-8068 ] ; 1992-10-01.
English descriptors
- Teeft :
- Amide, Amide derivatives, Amide group, Amine group, Anisotropic temperature factors, Bond angles, Bond lengths, Bujacz, Carbon atoms, Carboxyl, Carboxyl group, Chain length, Compound, Crystal data, Derivative, Dihedral angles, Direct methods, Ester, Ester derivatives, Ester group, Final difference fourier, Full matrix leastsquares, Galas table, Gauche conformation, General view, Hydrogen atom, Hydrogen atoms, Hydrogen bond, Hydroxyl, Hydroxyl group, Intermolecular hydrogen bonds, Intramolecular hydrogen bonds, Largest shift, Last cycle, Main chain, Methyl ester, Naphthalene, Naphthalene ring, Nitrogen atom, Nitrogen atoms, Open circles, Oxomethylene bridge, Oxygen atom, Plane plane plane plane, Planes plane, Positional parameters, Refined parameters, Space group, Thermal vibrations, Torsion, Torsion angle, Torsion angles, Unit cell, Unit weight.
Abstract
Abstract: The crystal structures of two newβ-adrenergic antagonists, derivatives of propranolol containing 2-methylalanine fragment are described in this paper. The space groups and unit-cell parameters are: compound1 (C17H21NO4): monoclinic, space groupP21/n,a=5.787(1),b=18.703(4),c=23.526(5)Å,β=96.49(2)°; compound2 (C17H22N2O3): triclinic, space groupP¯1,a=8.321(1),b=10.121(1),c=10.368(1)Å,α=109.49(1)°,β=90.49(1)°, γ=103.48(1)°. The structures were solved by direct methods and refined with full matrix least-squares techniques toR indices of 0.055 and 0.049, respectively. The molecules of compound1 exist in the crystal as dual ions. The molecules of compound2 are compact and their external chain is twisted in a characteristic way (similar to that found in peptides).
Url:
DOI: 10.1007/BF01161345
Links to Exploration step
ISTEX:FEC81F6DA53607B2F6E692F75A54B9D457B70D9ELe document en format XML
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D." last="Bujacz">G. D. Bujacz</name><affiliation><mods:affiliation>Institute of Technical Biochemistry, Technical University of Łódź, Stefanowskiego 4/10, 90-924, Łódź, Poland</mods:affiliation></affiliation></author><author><name sortKey="Wieczorek, M W" sort="Wieczorek, M W" uniqKey="Wieczorek M" first="M. W." last="Wieczorek">M. W. Wieczorek</name><affiliation><mods:affiliation>Institute of Technical Biochemistry, Technical University of Łódź, Stefanowskiego 4/10, 90-924, Łódź, Poland</mods:affiliation></affiliation></author><author><name sortKey="Galas, E" sort="Galas, E" uniqKey="Galas E" first="E." last="Galas">E. 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D. Bujacz</name><affiliations><json:string>Institute of Technical Biochemistry, Technical University of Łódź, Stefanowskiego 4/10, 90-924, Łódź, Poland</json:string></affiliations></json:item><json:item><name>M. W. Wieczorek</name><affiliations><json:string>Institute of Technical Biochemistry, Technical University of Łódź, Stefanowskiego 4/10, 90-924, Łódź, Poland</json:string></affiliations></json:item><json:item><name>E. Galas</name><affiliations><json:string>Institute of Technical Biochemistry, Technical University of Łódź, Stefanowskiego 4/10, 90-924, Łódź, Poland</json:string></affiliations></json:item></author><articleId><json:string>BF01161345</json:string><json:string>Art13</json:string></articleId><arkIstex>ark:/67375/1BB-LHB6DL2T-B</arkIstex><language><json:string>eng</json:string></language><originalGenre><json:string>OriginalPaper</json:string></originalGenre><abstract>Abstract: The crystal structures of two newβ-adrenergic antagonists, derivatives of propranolol containing 2-methylalanine fragment are described in this paper. The space groups and unit-cell parameters are: compound1 (C17H21NO4): monoclinic, space groupP21/n,a=5.787(1),b=18.703(4),c=23.526(5)Å,β=96.49(2)°; compound2 (C17H22N2O3): triclinic, space groupP¯1,a=8.321(1),b=10.121(1),c=10.368(1)Å,α=109.49(1)°,β=90.49(1)°, γ=103.48(1)°. The structures were solved by direct methods and refined with full matrix least-squares techniques toR indices of 0.055 and 0.049, respectively. The molecules of compound1 exist in the crystal as dual ions. The molecules of compound2 are compact and their external chain is twisted in a characteristic way (similar to that found in peptides).</abstract><qualityIndicators><score>6.647</score><pdfWordCount>3555</pdfWordCount><pdfCharCount>22309</pdfCharCount><pdfVersion>1.3</pdfVersion><pdfPageCount>10</pdfPageCount><pdfPageSize>605 x 774 pts</pdfPageSize><refBibsNative>false</refBibsNative><abstractWordCount>91</abstractWordCount><abstractCharCount>777</abstractCharCount><keywordCount>0</keywordCount></qualityIndicators><title>Crystal and molecular structures of 1-(2-carboxypropan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (1) (C17H21NO4) and 1-(2-carbamoyl propan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (2) (C17H22N2O3)</title><genre><json:string>research-article</json:string></genre><host><title>Journal of Crystallographic and Spectroscopic Research</title><language><json:string>unknown</json:string></language><publicationDate>1992</publicationDate><copyrightDate>1992</copyrightDate><issn><json:string>0277-8068</json:string></issn><eissn><json:string>1572-8854</json:string></eissn><journalId><json:string>10870</json:string></journalId><volume>22</volume><issue>5</issue><pages><first>591</first><last>600</last></pages><genre><json:string>journal</json:string></genre><subject><json:item><value>Inorganic Chemistry</value></json:item><json:item><value>Organometallic Chemistry</value></json:item><json:item><value>Physical Chemistry</value></json:item><json:item><value>Crystallography</value></json:item></subject></host><namedEntities><unitex><date></date><geogName></geogName><orgName></orgName><orgName_funder></orgName_funder><orgName_provider></orgName_provider><persName></persName><placeName></placeName><ref_url></ref_url><ref_bibl></ref_bibl><bibl></bibl></unitex></namedEntities><ark><json:string>ark:/67375/1BB-LHB6DL2T-B</json:string></ark><categories><wos></wos><scienceMetrix></scienceMetrix><scopus><json:string>1 - 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The space groups and unit-cell parameters are: compound1 (C17H21NO4): monoclinic, space groupP21/n,a=5.787(1),b=18.703(4),c=23.526(5)Å,β=96.49(2)°; compound2 (C17H22N2O3): triclinic, space groupP¯1,a=8.321(1),b=10.121(1),c=10.368(1)Å,α=109.49(1)°,β=90.49(1)°, γ=103.48(1)°. The structures were solved by direct methods and refined with full matrix least-squares techniques toR indices of 0.055 and 0.049, respectively. The molecules of compound1 exist in the crystal as dual ions. The molecules of compound2 are compact and their external chain is twisted in a characteristic way (similar to that found in peptides).</p></abstract><textClass><keywords scheme="Journal Subject"><list><head>Chemistry</head><item><term>Inorganic Chemistry</term></item><item><term>Organometallic Chemistry</term></item><item><term>Physical Chemistry</term></item><item><term>Crystallography</term></item></list></keywords></textClass></profileDesc><revisionDesc><change when="1991-08-19">Created</change><change when="1992-10-01">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><extension>txt</extension><original>false</original><mimetype>text/plain</mimetype><uri>https://api.istex.fr/ark:/67375/1BB-LHB6DL2T-B/fulltext.txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="corpus springer-journals not found" wicri:toSee="no header"><istex:xmlDeclaration>version="1.0" encoding="UTF-8"</istex:xmlDeclaration><istex:docType 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Chemistry</JournalSubject><JournalSubject Type="Secondary">Crystallography</JournalSubject></JournalSubjectGroup></JournalInfo><Volume><VolumeInfo VolumeType="Regular" TocLevels="0"><VolumeIDStart>22</VolumeIDStart><VolumeIDEnd>22</VolumeIDEnd><VolumeIssueCount>6</VolumeIssueCount></VolumeInfo><Issue IssueType="Regular"><IssueInfo TocLevels="0"><IssueIDStart>5</IssueIDStart><IssueIDEnd>5</IssueIDEnd><IssueArticleCount>21</IssueArticleCount><IssueHistory><CoverDate><Year>1992</Year><Month>10</Month></CoverDate></IssueHistory><IssueCopyright><CopyrightHolderName>Plenum Publishing Corporation</CopyrightHolderName><CopyrightYear>1992</CopyrightYear></IssueCopyright></IssueInfo><Article ID="Art13"><ArticleInfo Language="En" ArticleType="OriginalPaper" NumberingStyle="Unnumbered" TocLevels="0" ContainsESM="No"><ArticleID>BF01161345</ArticleID><ArticleDOI>10.1007/BF01161345</ArticleDOI><ArticleSequenceNumber>13</ArticleSequenceNumber><ArticleTitle Language="En">Crystal and molecular structures of 1-(2-carboxypropan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (1) (C<Subscript>17</Subscript>H<Subscript>21</Subscript>NO<Subscript>4</Subscript>) and 1-(2-carbamoyl propan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (2) (C<Subscript>17</Subscript>H<Subscript>22</Subscript>N<Subscript>2</Subscript>O<Subscript>3</Subscript>)</ArticleTitle><ArticleFirstPage>591</ArticleFirstPage><ArticleLastPage>600</ArticleLastPage><ArticleHistory><RegistrationDate><Year>2005</Year><Month>1</Month><Day>29</Day></RegistrationDate><Received><Year>1991</Year><Month>8</Month><Day>19</Day></Received><Accepted><Year>1992</Year><Month>1</Month><Day>13</Day></Accepted></ArticleHistory><ArticleCopyright><CopyrightHolderName>Plenum Publishing Corporation</CopyrightHolderName><CopyrightYear>1992</CopyrightYear></ArticleCopyright><ArticleGrants Type="Regular"><MetadataGrant Grant="OpenAccess"></MetadataGrant><AbstractGrant Grant="OpenAccess"></AbstractGrant><BodyPDFGrant Grant="Restricted"></BodyPDFGrant><BodyHTMLGrant Grant="Restricted"></BodyHTMLGrant><BibliographyGrant Grant="Restricted"></BibliographyGrant><ESMGrant Grant="Restricted"></ESMGrant></ArticleGrants><ArticleContext><JournalID>10870</JournalID><VolumeIDStart>22</VolumeIDStart><VolumeIDEnd>22</VolumeIDEnd><IssueIDStart>5</IssueIDStart><IssueIDEnd>5</IssueIDEnd></ArticleContext></ArticleInfo><ArticleHeader><AuthorGroup><Author AffiliationIDS="Aff1"><AuthorName DisplayOrder="Western"><GivenName>G.</GivenName><GivenName>D.</GivenName><FamilyName>Bujacz</FamilyName></AuthorName></Author><Author AffiliationIDS="Aff1"><AuthorName DisplayOrder="Western"><GivenName>M.</GivenName><GivenName>W.</GivenName><FamilyName>Wieczorek</FamilyName></AuthorName></Author><Author AffiliationIDS="Aff1"><AuthorName DisplayOrder="Western"><GivenName>E.</GivenName><FamilyName>Galas</FamilyName></AuthorName></Author><Affiliation ID="Aff1"><OrgDivision>Institute of Technical Biochemistry</OrgDivision><OrgName>Technical University of Łódź</OrgName><OrgAddress><Street>Stefanowskiego 4/10</Street><Postcode>90-924</Postcode><City>Łódź</City><Country>Poland</Country></OrgAddress></Affiliation></AuthorGroup><Abstract ID="Abs1" Language="En"><Heading>Abstract</Heading><Para>The crystal structures of two new<Emphasis Type="Italic">β</Emphasis>-adrenergic antagonists, derivatives of propranolol containing 2-methylalanine fragment are described in this paper. The space groups and unit-cell parameters are: compound<Emphasis Type="Bold">1</Emphasis> (C<Subscript>17</Subscript>H<Subscript>21</Subscript>NO<Subscript>4</Subscript>): monoclinic, space group<Emphasis Type="Italic">P</Emphasis>2<Subscript>1</Subscript>/<Emphasis Type="Italic">n</Emphasis>,<Emphasis Type="Italic">a</Emphasis>=5.787(1),<Emphasis Type="Italic">b</Emphasis>=18.703(4),<Emphasis Type="Italic">c</Emphasis>=23.526(5)Å,<Emphasis Type="Italic">β</Emphasis>=96.49(2)°; compound<Emphasis Type="Bold">2</Emphasis> (C<Subscript>17</Subscript>H<Subscript>22</Subscript>N<Subscript>2</Subscript>O<Subscript>3</Subscript>): triclinic, space group<Emphasis Type="Italic">P</Emphasis>¯1,<Emphasis Type="Italic">a</Emphasis>=8.321(1),<Emphasis Type="Italic">b</Emphasis>=10.121(1),<Emphasis Type="Italic">c</Emphasis>=10.368(1)Å,<Emphasis Type="Italic">α</Emphasis>=109.49(1)°,<Emphasis Type="Italic">β</Emphasis>=90.49(1)°, γ=103.48(1)°. The structures were solved by direct methods and refined with full matrix least-squares techniques to<Emphasis Type="Italic">R</Emphasis> indices of 0.055 and 0.049, respectively. The molecules of compound<Emphasis Type="Bold">1</Emphasis> exist in the crystal as dual ions. The molecules of compound<Emphasis Type="Bold">2</Emphasis> are compact and their external chain is twisted in a characteristic way (similar to that found in peptides).</Para></Abstract></ArticleHeader><NoBody></NoBody></Article></Issue></Volume></Journal></Publisher></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Crystal and molecular structures of 1-(2-carboxypropan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (1) (C17H21NO4) and 1-(2-carbamoyl propan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (2) (C17H22N2O3)</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>Crystal and molecular structures of 1-(2-carboxypropan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (1) (C17H21NO4) and 1-(2-carbamoyl propan-2-ylamino)-3-(1-naphthyloxy) propan-2-ol (2) (C17H22N2O3)</title></titleInfo><name type="personal"><namePart type="given">G.</namePart><namePart type="given">D.</namePart><namePart type="family">Bujacz</namePart><affiliation>Institute of Technical Biochemistry, Technical University of Łódź, Stefanowskiego 4/10, 90-924, Łódź, Poland</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">M.</namePart><namePart type="given">W.</namePart><namePart type="family">Wieczorek</namePart><affiliation>Institute of Technical Biochemistry, Technical University of Łódź, Stefanowskiego 4/10, 90-924, Łódź, Poland</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">E.</namePart><namePart type="family">Galas</namePart><affiliation>Institute of Technical Biochemistry, Technical University of Łódź, Stefanowskiego 4/10, 90-924, Łódź, Poland</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="research-article" displayLabel="OriginalPaper" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-1JC4F85T-7">research-article</genre><originInfo><publisher>Kluwer Academic Publishers-Plenum Publishers</publisher><place><placeTerm type="text">New York</placeTerm></place><dateCreated encoding="w3cdtf">1991-08-19</dateCreated><dateIssued encoding="w3cdtf">1992-10-01</dateIssued><copyrightDate encoding="w3cdtf">1992</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><abstract lang="en">Abstract: The crystal structures of two newβ-adrenergic antagonists, derivatives of propranolol containing 2-methylalanine fragment are described in this paper. The space groups and unit-cell parameters are: compound1 (C17H21NO4): monoclinic, space groupP21/n,a=5.787(1),b=18.703(4),c=23.526(5)Å,β=96.49(2)°; compound2 (C17H22N2O3): triclinic, space groupP¯1,a=8.321(1),b=10.121(1),c=10.368(1)Å,α=109.49(1)°,β=90.49(1)°, γ=103.48(1)°. The structures were solved by direct methods and refined with full matrix least-squares techniques toR indices of 0.055 and 0.049, respectively. The molecules of compound1 exist in the crystal as dual ions. The molecules of compound2 are compact and their external chain is twisted in a characteristic way (similar to that found in peptides).</abstract><relatedItem type="host"><titleInfo><title>Journal of Crystallographic and Spectroscopic Research</title></titleInfo><titleInfo type="abbreviated"><title>Journal of Crystallographic and Spectroscopic Research</title></titleInfo><genre type="journal" authority="ISTEX" authorityURI="https://publication-type.data.istex.fr" valueURI="https://publication-type.data.istex.fr/ark:/67375/JMC-0GLKJH51-B">journal</genre><originInfo><publisher>Springer</publisher><dateIssued encoding="w3cdtf">1992-10-01</dateIssued><copyrightDate encoding="w3cdtf">1992</copyrightDate></originInfo><subject><genre>Chemistry</genre><topic>Inorganic Chemistry</topic><topic>Organometallic Chemistry</topic><topic>Physical Chemistry</topic><topic>Crystallography</topic></subject><identifier type="ISSN">0277-8068</identifier><identifier type="eISSN">1572-8854</identifier><identifier type="JournalID">10870</identifier><identifier type="IssueArticleCount">21</identifier><identifier type="VolumeIssueCount">6</identifier><part><date>1992</date><detail type="volume"><number>22</number><caption>vol.</caption></detail><detail type="issue"><number>5</number><caption>no.</caption></detail><extent unit="pages"><start>591</start><end>600</end></extent></part><recordInfo><recordOrigin>Plenum Publishing Corporation, 1992</recordOrigin></recordInfo></relatedItem><identifier type="istex">FEC81F6DA53607B2F6E692F75A54B9D457B70D9E</identifier><identifier type="ark">ark:/67375/1BB-LHB6DL2T-B</identifier><identifier type="DOI">10.1007/BF01161345</identifier><identifier type="ArticleID">BF01161345</identifier><identifier type="ArticleID">Art13</identifier><accessCondition type="use and reproduction" contentType="copyright">Plenum Publishing Corporation, 1992</accessCondition><recordInfo><recordContentSource authority="ISTEX" authorityURI="https://loaded-corpus.data.istex.fr" valueURI="https://loaded-corpus.data.istex.fr/ark:/67375/XBH-3XSW68JL-F">springer</recordContentSource><recordOrigin>Plenum Publishing Corporation, 1992</recordOrigin></recordInfo></mods><json:item><extension>json</extension><original>false</original><mimetype>application/json</mimetype><uri>https://api.istex.fr/ark:/67375/1BB-LHB6DL2T-B/record.json</uri></json:item></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
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