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4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid

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4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid

Auteurs : Songwen Xie [États-Unis] ; Dannette A. Nusbaum [États-Unis] ; Holly J. Stein [États-Unis] ; Maren Pink [États-Unis]

Source :

Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2010.

RBID : PMC:2979377

Abstract

The racemic title compound, C₁₆H₂₀O₃, was synthesized to study the hydrogen-bonding interaction of the two enantiomers in the solid state. In the crystal structure, R and S pairs of the racemate are linked by pairs of intermolecular O—H⋯O hydrogen bonds, producing centrosymmetric R₂²(8) rings.

Url:

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979377

DOI: 10.1107/S1600536810018544
PubMed: 21579516
PubMed Central: 2979377

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Le document en format XML

<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid</title>
<author><name sortKey="Xie, Songwen" sort="Xie, Songwen" uniqKey="Xie S" first="Songwen" last="Xie">Songwen Xie</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Natural, Information, and Mathematical Sciences, Indiana University Kokomo, Kokomo, IN 46904–9003,<country>USA</country>
</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Nusbaum, Dannette A" sort="Nusbaum, Dannette A" uniqKey="Nusbaum D" first="Dannette A." last="Nusbaum">Dannette A. Nusbaum</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Natural, Information, and Mathematical Sciences, Indiana University Kokomo, Kokomo, IN 46904–9003,<country>USA</country>
</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Stein, Holly J" sort="Stein, Holly J" uniqKey="Stein H" first="Holly J." last="Stein">Holly J. Stein</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Natural, Information, and Mathematical Sciences, Indiana University Kokomo, Kokomo, IN 46904–9003,<country>USA</country>
</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Pink, Maren" sort="Pink, Maren" uniqKey="Pink M" first="Maren" last="Pink">Maren Pink</name>
<affiliation wicri:level="1"><nlm:aff id="b">Indiana University Molecular Structure Center, Indiana University, Bloomington, IN 47405–7102,<country>USA</country>
</nlm:aff>
<country xml:lang="fr">États-Unis</country>
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<idno type="doi">10.1107/S1600536810018544</idno>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid</title>
<author><name sortKey="Xie, Songwen" sort="Xie, Songwen" uniqKey="Xie S" first="Songwen" last="Xie">Songwen Xie</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Natural, Information, and Mathematical Sciences, Indiana University Kokomo, Kokomo, IN 46904–9003,<country>USA</country>
</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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</author>
<author><name sortKey="Nusbaum, Dannette A" sort="Nusbaum, Dannette A" uniqKey="Nusbaum D" first="Dannette A." last="Nusbaum">Dannette A. Nusbaum</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Natural, Information, and Mathematical Sciences, Indiana University Kokomo, Kokomo, IN 46904–9003,<country>USA</country>
</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Stein, Holly J" sort="Stein, Holly J" uniqKey="Stein H" first="Holly J." last="Stein">Holly J. Stein</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Natural, Information, and Mathematical Sciences, Indiana University Kokomo, Kokomo, IN 46904–9003,<country>USA</country>
</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Pink, Maren" sort="Pink, Maren" uniqKey="Pink M" first="Maren" last="Pink">Maren Pink</name>
<affiliation wicri:level="1"><nlm:aff id="b">Indiana University Molecular Structure Center, Indiana University, Bloomington, IN 47405–7102,<country>USA</country>
</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
</analytic>
<series><title level="j">Acta Crystallographica Section E: Structure Reports Online</title>
<idno type="eISSN">1600-5368</idno>
<imprint><date when="2010">2010</date>
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<front><div type="abstract" xml:lang="en"><p>The racemic title compound, C<sub>16</sub>
H<sub>20</sub>
O<sub>3</sub>
, was synthesized to study the hydrogen-bonding interaction of the two enantiomers in the solid state. In the crystal structure, <italic>R</italic>
 and <italic>S</italic>
 pairs of the racemate are linked by pairs of intermolecular O—H⋯O hydrogen bonds, producing centrosymmetric <italic>R</italic>
<sub>2</sub>
<sup>2</sup>
(8) rings.</p>
</div>
</front>
<back><div1 type="bibliography"><listBibl><biblStruct></biblStruct>
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<pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
  <front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr Sect E Struct Rep Online</journal-id>
<journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id>
<journal-title-group><journal-title>Acta Crystallographica Section E: Structure Reports Online</journal-title>
</journal-title-group>
<issn pub-type="epub">1600-5368</issn>
<publisher><publisher-name>International Union of Crystallography</publisher-name>
</publisher>
</journal-meta>
<article-meta><article-id pub-id-type="pmid">21579516</article-id>
<article-id pub-id-type="pmc">2979377</article-id>
<article-id pub-id-type="publisher-id">fj2304</article-id>
<article-id pub-id-type="doi">10.1107/S1600536810018544</article-id>
<article-id pub-id-type="coden">ACSEBH</article-id>
<article-id pub-id-type="pii">S1600536810018544</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Organic Papers</subject>
</subj-group>
</article-categories>
<title-group><article-title>4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid</article-title>
<alt-title><italic>C<sub>16</sub>
H<sub>20</sub>
O<sub>3</sub>
</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Xie</surname>
<given-names>Songwen</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
<xref ref-type="corresp" rid="cor">*</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Nusbaum</surname>
<given-names>Dannette A.</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Stein</surname>
<given-names>Holly J.</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Pink</surname>
<given-names>Maren</given-names>
</name>
<xref ref-type="aff" rid="b">b</xref>
</contrib>
<aff id="a"><label>a</label>
Department of Natural, Information, and Mathematical Sciences, Indiana University Kokomo, Kokomo, IN 46904–9003,<country>USA</country>
</aff>
<aff id="b"><label>b</label>
Indiana University Molecular Structure Center, Indiana University, Bloomington, IN 47405–7102,<country>USA</country>
</aff>
</contrib-group>
<author-notes><corresp id="cor">Correspondence e-mail: <email>soxie@iuk.edu</email>
</corresp>
</author-notes>
<pub-date pub-type="collection"><day>01</day>
<month>6</month>
<year>2010</year>
</pub-date>
<pub-date pub-type="epub"><day>26</day>
<month>5</month>
<year>2010</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>26</day>
<month>5</month>
<year>2010</year>
</pub-date>
<pmc-comment> PMC Release delay is 0 months and 0 days and was based on the 
 							. </pmc-comment>
      <volume>66</volume>
<issue>Pt 6</issue>
<issue-id pub-id-type="publisher-id">e100600</issue-id>
<fpage>o1443</fpage>
<lpage>o1443</lpage>
<history><date date-type="received"><day>15</day>
<month>5</month>
<year>2010</year>
</date>
<date date-type="accepted"><day>18</day>
<month>5</month>
<year>2010</year>
</date>
</history>
<permissions><copyright-statement>© Xie et al. 2010</copyright-statement>
<copyright-year>2010</copyright-year>
<license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by/2.0/uk/"><license-p>This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.</license-p>
</license>
</permissions>
<self-uri xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536810018544">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract><p>The racemic title compound, C<sub>16</sub>
H<sub>20</sub>
O<sub>3</sub>
, was synthesized to study the hydrogen-bonding interaction of the two enantiomers in the solid state. In the crystal structure, <italic>R</italic>
 and <italic>S</italic>
 pairs of the racemate are linked by pairs of intermolecular O—H⋯O hydrogen bonds, producing centrosymmetric <italic>R</italic>
<sub>2</sub>
<sup>2</sup>
(8) rings.</p>
</abstract>
</article-meta>
</front>
<floats-group><table-wrap id="table1" position="float"><label>Table 1</label>
<caption><title>Hydrogen-bond geometry (Å, °)</title>
</caption>
<table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
</tr>
</thead>
<tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O2—H2<italic>O</italic>
⋯O1<sup>i</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.94 (3)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">1.71 (3)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.6523 (19)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">175 (2)</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Symmetry code: (i) <inline-formula><inline-graphic xlink:href="e-66-o1443-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
.</p>
</table-wrap-foot>
</table-wrap>
</floats-group>
</pmc>
</record>

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4-(3-Methoxy­phen­yl)-2,6-dimethyl­cyclo­hex-3-enecarboxylic acid

4-(3-Methoxy­phen­yl)-2,6-dimethyl­cyclo­hex-3-enecarboxylic acid

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4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid

4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid