4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole dioxane monosolvate
Identifieur interne : 001315 ( Pmc/Checkpoint ); précédent : 001314; suivant : 0013164-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole dioxane monosolvate
Auteurs : Hoong-Kun Fun [Malaisie] ; Suhana Arshad [Malaisie] ; Shridhar Malladi [Inde] ; Arun M. Isloor [Inde] ; Kammasandra Nanjunda Shivananda [Israël]Source :
- Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2012.
Abstract
In the title compound, C37H30N4O·C4H8O2, the dihedral angle between the pyrazole and dihydropyrazole rings is 74.09 (10)°. In the crystal, the components are linked into centrosymmetric tetramers (two main molecules and two solvent molecules) by C—H⋯O hydrogen bonds. C—H⋯π and π–π [shortest centroid-centroid separation = 3.6546 (9) Å] interactions are also observed.
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DOI: 10.1107/S1600536812009117
PubMed: 22590028
PubMed Central: 3343947
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<italic>H</italic>-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1<italic>H</italic>-pyrazole dioxane monosolvate</title><author><name sortKey="Fun, Hoong Kun" sort="Fun, Hoong Kun" uniqKey="Fun H" first="Hoong-Kun" last="Fun">Hoong-Kun Fun</name><affiliation wicri:level="1"><nlm:aff id="a">X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></nlm:aff><country xml:lang="fr">Malaisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Arshad, Suhana" sort="Arshad, Suhana" uniqKey="Arshad S" first="Suhana" last="Arshad">Suhana Arshad</name><affiliation wicri:level="1"><nlm:aff id="a">X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></nlm:aff><country xml:lang="fr">Malaisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Malladi, Shridhar" sort="Malladi, Shridhar" uniqKey="Malladi S" first="Shridhar" last="Malladi">Shridhar Malladi</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Isloor, Arun M" sort="Isloor, Arun M" uniqKey="Isloor A" first="Arun M." last="Isloor">Arun M. Isloor</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Shivananda, Kammasandra Nanjunda" sort="Shivananda, Kammasandra Nanjunda" uniqKey="Shivananda K" first="Kammasandra Nanjunda" last="Shivananda">Kammasandra Nanjunda Shivananda</name><affiliation wicri:level="1"><nlm:aff id="c">Schulich faculty of Chemistry, Technion Israel Institute of Technology, Haifa,<country>Israel</country> 32000</nlm:aff><country xml:lang="fr">Israël</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">22590028</idno><idno type="pmc">3343947</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3343947</idno><idno type="RBID">PMC:3343947</idno><idno type="doi">10.1107/S1600536812009117</idno><date when="2012">2012</date><idno type="wicri:Area/Pmc/Corpus">000986</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000986</idno><idno type="wicri:Area/Pmc/Curation">000986</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000986</idno><idno type="wicri:Area/Pmc/Checkpoint">001315</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Checkpoint">001315</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<italic>H</italic>-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1<italic>H</italic>-pyrazole dioxane monosolvate</title><author><name sortKey="Fun, Hoong Kun" sort="Fun, Hoong Kun" uniqKey="Fun H" first="Hoong-Kun" last="Fun">Hoong-Kun Fun</name><affiliation wicri:level="1"><nlm:aff id="a">X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></nlm:aff><country xml:lang="fr">Malaisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Arshad, Suhana" sort="Arshad, Suhana" uniqKey="Arshad S" first="Suhana" last="Arshad">Suhana Arshad</name><affiliation wicri:level="1"><nlm:aff id="a">X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></nlm:aff><country xml:lang="fr">Malaisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Malladi, Shridhar" sort="Malladi, Shridhar" uniqKey="Malladi S" first="Shridhar" last="Malladi">Shridhar Malladi</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Isloor, Arun M" sort="Isloor, Arun M" uniqKey="Isloor A" first="Arun M." last="Isloor">Arun M. Isloor</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Shivananda, Kammasandra Nanjunda" sort="Shivananda, Kammasandra Nanjunda" uniqKey="Shivananda K" first="Kammasandra Nanjunda" last="Shivananda">Kammasandra Nanjunda Shivananda</name><affiliation wicri:level="1"><nlm:aff id="c">Schulich faculty of Chemistry, Technion Israel Institute of Technology, Haifa,<country>Israel</country> 32000</nlm:aff><country xml:lang="fr">Israël</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="2012">2012</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>In the title compound, C<sub>37</sub>H<sub>30</sub>N<sub>4</sub>O·C<sub>4</sub>H<sub>8</sub>O<sub>2</sub>, the dihedral angle between the pyrazole and dihydropyrazole rings is 74.09 (10)°. In the crystal, the components are linked into centrosymmetric tetramers (two main molecules and two solvent molecules) by C—H⋯O hydrogen bonds. C—H⋯π and π–π [shortest centroid-centroid separation = 3.6546 (9) Å] interactions are also observed.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><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="iso-abbrev">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">22590028</article-id><article-id pub-id-type="pmc">3343947</article-id><article-id pub-id-type="publisher-id">hb6659</article-id><article-id pub-id-type="doi">10.1107/S1600536812009117</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536812009117</article-id><article-categories><subj-group subj-group-type="heading"><subject>Organic Papers</subject></subj-group></article-categories><title-group><article-title>4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<italic>H</italic>-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1<italic>H</italic>-pyrazole dioxane monosolvate</article-title><alt-title><italic>C<sub>37</sub>H<sub>30</sub>N<sub>4</sub>O·C<sub>4</sub>H<sub>8</sub>O<sub>2</sub></italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Fun</surname><given-names>Hoong-Kun</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="corresp" rid="cor">*</xref><xref ref-type="author-notes" rid="aunote1">‡</xref></contrib><contrib contrib-type="author"><name><surname>Arshad</surname><given-names>Suhana</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Malladi</surname><given-names>Shridhar</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Isloor</surname><given-names>Arun M.</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Shivananda</surname><given-names>Kammasandra Nanjunda</given-names></name><xref ref-type="aff" rid="c">c</xref></contrib><aff id="a"><label>a</label>X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></aff><aff id="b"><label>b</label>Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></aff><aff id="c"><label>c</label>Schulich faculty of Chemistry, Technion Israel Institute of Technology, Haifa,<country>Israel</country> 32000</aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>hkfun@usm.my</email></corresp><fn id="aunote1"><label>‡</label><p>Thomson Reuters ResearcherID: A-3561-2009.</p></fn></author-notes><pub-date pub-type="collection"><day>01</day><month>4</month><year>2012</year></pub-date><pub-date pub-type="epub"><day>07</day><month>3</month><year>2012</year></pub-date><pub-date pub-type="pmc-release"><day>07</day><month>3</month><year>2012</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>68</volume><issue>Pt 4</issue><issue-id pub-id-type="publisher-id">e120400</issue-id><fpage>o972</fpage><lpage>o973</lpage><history><date date-type="received"><day>27</day><month>2</month><year>2012</year></date><date date-type="accepted"><day>29</day><month>2</month><year>2012</year></date></history><permissions><copyright-statement>© Fun et al. 2012</copyright-statement><copyright-year>2012</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/S1600536812009117">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title compound, C<sub>37</sub>H<sub>30</sub>N<sub>4</sub>O·C<sub>4</sub>H<sub>8</sub>O<sub>2</sub>, the dihedral angle between the pyrazole and dihydropyrazole rings is 74.09 (10)°. In the crystal, the components are linked into centrosymmetric tetramers (two main molecules and two solvent molecules) by C—H⋯O hydrogen bonds. C—H⋯π and π–π [shortest centroid-centroid separation = 3.6546 (9) Å] interactions are also observed.</p></abstract></article-meta></front><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Hydrogen-bond geometry (Å, °)</title><p><italic>Cg</italic>1, <italic>Cg</italic>3 and <italic>Cg</italic>5 are the centroids of the N1/N2/C7/C14/C16, C1–C6 and C32–C37 rings, respectively.</p></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">C14—H14<italic>A</italic>⋯O2</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.95</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.28</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.202 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">164</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C41—H41<italic>B</italic>⋯O1<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.99</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.54</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.344 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">139</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C1—H1<italic>A</italic>⋯<italic>Cg</italic>1<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.95</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.88</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.412 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">117</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C33—H33<italic>A</italic>⋯<italic>Cg</italic>3<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.95</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.79</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.6748 (19)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">155</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C35—H35<italic>A</italic>⋯<italic>Cg</italic>1<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.95</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.82</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.684 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">151</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C41—H41<italic>A</italic>⋯<italic>Cg</italic>5<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.99</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.83</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.682 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">145</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-68-0o972-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-68-0o972-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-68-0o972-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-68-0o972-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap></floats-group></pmc><affiliations><list><country><li>Inde</li><li>Israël</li><li>Malaisie</li></country></list><tree><country name="Malaisie"><noRegion><name sortKey="Fun, Hoong Kun" sort="Fun, Hoong Kun" uniqKey="Fun H" first="Hoong-Kun" last="Fun">Hoong-Kun Fun</name></noRegion><name sortKey="Arshad, Suhana" sort="Arshad, Suhana" uniqKey="Arshad S" first="Suhana" last="Arshad">Suhana Arshad</name></country><country name="Inde"><noRegion><name sortKey="Malladi, Shridhar" sort="Malladi, Shridhar" uniqKey="Malladi S" first="Shridhar" last="Malladi">Shridhar Malladi</name></noRegion><name sortKey="Isloor, Arun M" sort="Isloor, Arun M" uniqKey="Isloor A" first="Arun M." last="Isloor">Arun M. Isloor</name></country><country name="Israël"><noRegion><name sortKey="Shivananda, Kammasandra Nanjunda" sort="Shivananda, Kammasandra Nanjunda" uniqKey="Shivananda K" first="Kammasandra Nanjunda" last="Shivananda">Kammasandra Nanjunda Shivananda</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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