N-(2-Furoyl)-N′-(2-pyridyl)thiourea
Identifieur interne : 000A11 ( Pmc/Curation ); précédent : 000A10; suivant : 000A12N-(2-Furoyl)-N′-(2-pyridyl)thiourea
Auteurs : O. Estévez-Hernández [Cuba] ; J. Duque [Cuba] ; H. Pérez [Cuba] ; S. Santos Jr [Brésil] ; Y. Mascarenhas [Brésil]Source :
- Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2009.
Abstract
The title compound, C11H9N3O2S, crystallizes with two independent molecules in the asymmetric unit. The central thiourea core makes dihedral angles of −3.3 (3) and 0.6 (3)° with the furan carbonyl groups in each molecule, whereas the pyridine ring is inclined by 4.63 (2) and 11.28 (7)°, respectively. The
Url:
DOI: 10.1107/S1600536809011301
PubMed: 21582630
PubMed Central: 2968930
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-(2-Furoyl)-<italic>N</italic>
′-(2-pyridyl)thiourea</title>
<author><name sortKey="Estevez Hernandez, O" sort="Estevez Hernandez, O" uniqKey="Estevez Hernandez O" first="O." last="Estévez-Hernández">O. Estévez-Hernández</name>
<affiliation wicri:level="1"><nlm:aff id="a">Laboratory of Molecular Engineering, Institute of Materials (IMRE), University of Havana,<country>Cuba</country>
</nlm:aff>
<country xml:lang="fr">Cuba</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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<author><name sortKey="Duque, J" sort="Duque, J" uniqKey="Duque J" first="J." last="Duque">J. Duque</name>
<affiliation wicri:level="1"><nlm:aff id="a">Laboratory of Molecular Engineering, Institute of Materials (IMRE), University of Havana,<country>Cuba</country>
</nlm:aff>
<country xml:lang="fr">Cuba</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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<author><name sortKey="Perez, H" sort="Perez, H" uniqKey="Perez H" first="H." last="Pérez">H. Pérez</name>
<affiliation wicri:level="1"><nlm:aff id="b">Departamento de Química Inorgánica, Facultad de Química, Universidad de La Habana,<country>Cuba</country>
</nlm:aff>
<country xml:lang="fr">Cuba</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
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<author><name sortKey="Santos Jr, S" sort="Santos Jr, S" uniqKey="Santos Jr S" first="S." last="Santos Jr">S. Santos Jr</name>
<affiliation wicri:level="1"><nlm:aff id="c">Laboratório de Física, Universidade Federal do Tocantins, Palmas, Tocantins,<country>Brazil</country>
</nlm:aff>
<country xml:lang="fr">Brésil</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Mascarenhas, Y" sort="Mascarenhas, Y" uniqKey="Mascarenhas Y" first="Y." last="Mascarenhas">Y. Mascarenhas</name>
<affiliation wicri:level="1"><nlm:aff id="d">Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos,<country>Brazil</country>
</nlm:aff>
<country xml:lang="fr">Brésil</country>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main"><italic>N</italic>
-(2-Furoyl)-<italic>N</italic>
′-(2-pyridyl)thiourea</title>
<author><name sortKey="Estevez Hernandez, O" sort="Estevez Hernandez, O" uniqKey="Estevez Hernandez O" first="O." last="Estévez-Hernández">O. Estévez-Hernández</name>
<affiliation wicri:level="1"><nlm:aff id="a">Laboratory of Molecular Engineering, Institute of Materials (IMRE), University of Havana,<country>Cuba</country>
</nlm:aff>
<country xml:lang="fr">Cuba</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Duque, J" sort="Duque, J" uniqKey="Duque J" first="J." last="Duque">J. Duque</name>
<affiliation wicri:level="1"><nlm:aff id="a">Laboratory of Molecular Engineering, Institute of Materials (IMRE), University of Havana,<country>Cuba</country>
</nlm:aff>
<country xml:lang="fr">Cuba</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Perez, H" sort="Perez, H" uniqKey="Perez H" first="H." last="Pérez">H. Pérez</name>
<affiliation wicri:level="1"><nlm:aff id="b">Departamento de Química Inorgánica, Facultad de Química, Universidad de La Habana,<country>Cuba</country>
</nlm:aff>
<country xml:lang="fr">Cuba</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
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<author><name sortKey="Santos Jr, S" sort="Santos Jr, S" uniqKey="Santos Jr S" first="S." last="Santos Jr">S. Santos Jr</name>
<affiliation wicri:level="1"><nlm:aff id="c">Laboratório de Física, Universidade Federal do Tocantins, Palmas, Tocantins,<country>Brazil</country>
</nlm:aff>
<country xml:lang="fr">Brésil</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Mascarenhas, Y" sort="Mascarenhas, Y" uniqKey="Mascarenhas Y" first="Y." last="Mascarenhas">Y. Mascarenhas</name>
<affiliation wicri:level="1"><nlm:aff id="d">Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos,<country>Brazil</country>
</nlm:aff>
<country xml:lang="fr">Brésil</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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<series><title level="j">Acta Crystallographica Section E: Structure Reports Online</title>
<idno type="eISSN">1600-5368</idno>
<imprint><date when="2009">2009</date>
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<front><div type="abstract" xml:lang="en"><p>The title compound, C<sub>11</sub>
H<sub>9</sub>
N<sub>3</sub>
O<sub>2</sub>
S, crystallizes with two independent molecules in the asymmetric unit. The central thiourea core makes dihedral angles of −3.3 (3) and 0.6 (3)° with the furan carbonyl groups in each molecule, whereas the pyridine ring is inclined by 4.63 (2) and 11.28 (7)°, respectively. The <italic>trans</italic>
–<italic>cis</italic>
geometry of the thiourea fragment is stabilized by an intramolecular N—H⋯N hydrogen bond between the H atom of the <italic>cis</italic>
-thioamide group and the pyridine N atom. In the crystal structure, intermolecular bifurcated N—H⋯S and N—H⋯O hydrogen bonds form centrosymmetric tetramers extending along the <italic>b</italic>
axis.</p>
</div>
</front>
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<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">21582630</article-id>
<article-id pub-id-type="pmc">2968930</article-id>
<article-id pub-id-type="publisher-id">ng2563</article-id>
<article-id pub-id-type="doi">10.1107/S1600536809011301</article-id>
<article-id pub-id-type="coden">ACSEBH</article-id>
<article-id pub-id-type="pii">S1600536809011301</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Organic Papers</subject>
</subj-group>
</article-categories>
<title-group><article-title><italic>N</italic>
-(2-Furoyl)-<italic>N</italic>
′-(2-pyridyl)thiourea</article-title>
<alt-title><italic>C<sub>11</sub>
H<sub>9</sub>
N<sub>3</sub>
O<sub>2</sub>
S</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Estévez-Hernández</surname>
<given-names>O.</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>Duque</surname>
<given-names>J.</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Pérez</surname>
<given-names>H.</given-names>
</name>
<xref ref-type="aff" rid="b">b</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Santos Jr</surname>
<given-names>S.</given-names>
</name>
<xref ref-type="aff" rid="c">c</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Mascarenhas</surname>
<given-names>Y.</given-names>
</name>
<xref ref-type="aff" rid="d">d</xref>
</contrib>
<aff id="a"><label>a</label>
Laboratory of Molecular Engineering, Institute of Materials (IMRE), University of Havana,<country>Cuba</country>
</aff>
<aff id="b"><label>b</label>
Departamento de Química Inorgánica, Facultad de Química, Universidad de La Habana,<country>Cuba</country>
</aff>
<aff id="c"><label>c</label>
Laboratório de Física, Universidade Federal do Tocantins, Palmas, Tocantins,<country>Brazil</country>
</aff>
<aff id="d"><label>d</label>
Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos,<country>Brazil</country>
</aff>
</contrib-group>
<author-notes><corresp id="cor">Correspondence e-mail: <email>osvaldo@imre.oc.uh.cu</email>
</corresp>
</author-notes>
<pub-date pub-type="collection"><day>01</day>
<month>4</month>
<year>2009</year>
</pub-date>
<pub-date pub-type="epub"><day>31</day>
<month>3</month>
<year>2009</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>31</day>
<month>3</month>
<year>2009</year>
</pub-date>
<pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
. </pmc-comment>
<volume>65</volume>
<issue>Pt 4</issue>
<issue-id pub-id-type="publisher-id">e090400</issue-id>
<fpage>o929</fpage>
<lpage>o930</lpage>
<history><date date-type="received"><day>16</day>
<month>3</month>
<year>2009</year>
</date>
<date date-type="accepted"><day>26</day>
<month>3</month>
<year>2009</year>
</date>
</history>
<permissions><copyright-statement>© Estévez-Hernández et al. 2009</copyright-statement>
<copyright-year>2009</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/S1600536809011301">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract><p>The title compound, C<sub>11</sub>
H<sub>9</sub>
N<sub>3</sub>
O<sub>2</sub>
S, crystallizes with two independent molecules in the asymmetric unit. The central thiourea core makes dihedral angles of −3.3 (3) and 0.6 (3)° with the furan carbonyl groups in each molecule, whereas the pyridine ring is inclined by 4.63 (2) and 11.28 (7)°, respectively. The <italic>trans</italic>
–<italic>cis</italic>
geometry of the thiourea fragment is stabilized by an intramolecular N—H⋯N hydrogen bond between the H atom of the <italic>cis</italic>
-thioamide group and the pyridine N atom. In the crystal structure, intermolecular bifurcated N—H⋯S and N—H⋯O hydrogen bonds form centrosymmetric tetramers extending along the <italic>b</italic>
axis.</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">N1—H1⋯O2</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.89 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.23 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.653 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">109.3 (18)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N1—H1⋯N3</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.89 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">1.84 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.612 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">145 (2)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N1<italic>A</italic>
—H1<italic>A</italic>
⋯O2<italic>A</italic>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.87 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.22 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.661 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">111.6 (18)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N1<italic>A</italic>
—H1<italic>A</italic>
⋯N3<italic>A</italic>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.87 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">1.90 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.632 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">141 (2)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N2—H2⋯O1<italic>A</italic>
<sup>i</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.84 (3)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.13 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.940 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">162 (2)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N2<italic>A</italic>
—H2<italic>A</italic>
⋯S1<italic>A</italic>
<sup>i</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.86 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.51 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">3.3530 (15)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">170 (2)</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Symmetry code: (i) <inline-formula><inline-graphic xlink:href="e-65-0o929-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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