2-Oxo-2H-chromen-4-yl 4-methoxybenzoate
Identifieur interne : 001317 ( Pmc/Checkpoint ); précédent : 001316; suivant : 0013182-Oxo-2H-chromen-4-yl 4-methoxybenzoate
Auteurs : Akoun Abou ; Abdoulaye Djandé [Burkina Faso] ; Grégoire Danger [France] ; Adama Saba [Burkina Faso] ; Rita Kakou-YaoSource :
- Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2012.
Abstract
In the title molecule, C17H12O5, the chromen-2-one ring and the 4-methoxybenzoate side chain are inclined to one another at a dihedral angle of 69.82 (9)°. The crystal structure features parallel sheets of centrosymmetric
Url:
DOI: 10.1107/S1600536812047666
PubMed: 23476255
PubMed Central: 3589019
Affiliations:
Links toward previous steps (curation, corpus...)
Links to Exploration step
PMC:3589019Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">2-Oxo-2<italic>H</italic>-chromen-4-yl 4-methoxybenzoate</title><author><name sortKey="Abou, Akoun" sort="Abou, Akoun" uniqKey="Abou A" first="Akoun" last="Abou">Akoun Abou</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie et Physique Moléculaire, UFR SSMT, Université de Cocody, 22 BP 582 Abidjan 22, Côte d’Ivoire</nlm:aff><wicri:noCountry code="subfield">Côte d’Ivoire</wicri:noCountry></affiliation></author><author><name sortKey="Djande, Abdoulaye" sort="Djande, Abdoulaye" uniqKey="Djande A" first="Abdoulaye" last="Djandé">Abdoulaye Djandé</name><affiliation wicri:level="1"><nlm:aff id="b">Laboratoire de Chimie Bio-organique et de Phytochimie, Université de Ouagadougou, 03 BP 7021 Ouagadougou 03,<country>Burkina Faso</country></nlm:aff><country xml:lang="fr">Burkina Faso</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Danger, Gregoire" sort="Danger, Gregoire" uniqKey="Danger G" first="Grégoire" last="Danger">Grégoire Danger</name><affiliation wicri:level="1"><nlm:aff id="c">Laboratoire de Physique des Interactions Ioniques et Moléculaires, Equipe-Spectrométries et Dynamique Moléculaire, Centre Saint Jérôme, Université de Provence, 13397 Marseille,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Saba, Adama" sort="Saba, Adama" uniqKey="Saba A" first="Adama" last="Saba">Adama Saba</name><affiliation wicri:level="1"><nlm:aff id="b">Laboratoire de Chimie Bio-organique et de Phytochimie, Université de Ouagadougou, 03 BP 7021 Ouagadougou 03,<country>Burkina Faso</country></nlm:aff><country xml:lang="fr">Burkina Faso</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Kakou Yao, Rita" sort="Kakou Yao, Rita" uniqKey="Kakou Yao R" first="Rita" last="Kakou-Yao">Rita Kakou-Yao</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie et Physique Moléculaire, UFR SSMT, Université de Cocody, 22 BP 582 Abidjan 22, Côte d’Ivoire</nlm:aff><wicri:noCountry code="subfield">Côte d’Ivoire</wicri:noCountry></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">23476255</idno><idno type="pmc">3589019</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3589019</idno><idno type="RBID">PMC:3589019</idno><idno type="doi">10.1107/S1600536812047666</idno><date when="2012">2012</date><idno type="wicri:Area/Pmc/Corpus">000993</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000993</idno><idno type="wicri:Area/Pmc/Curation">000993</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000993</idno><idno type="wicri:Area/Pmc/Checkpoint">001317</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Checkpoint">001317</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">2-Oxo-2<italic>H</italic>-chromen-4-yl 4-methoxybenzoate</title><author><name sortKey="Abou, Akoun" sort="Abou, Akoun" uniqKey="Abou A" first="Akoun" last="Abou">Akoun Abou</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie et Physique Moléculaire, UFR SSMT, Université de Cocody, 22 BP 582 Abidjan 22, Côte d’Ivoire</nlm:aff><wicri:noCountry code="subfield">Côte d’Ivoire</wicri:noCountry></affiliation></author><author><name sortKey="Djande, Abdoulaye" sort="Djande, Abdoulaye" uniqKey="Djande A" first="Abdoulaye" last="Djandé">Abdoulaye Djandé</name><affiliation wicri:level="1"><nlm:aff id="b">Laboratoire de Chimie Bio-organique et de Phytochimie, Université de Ouagadougou, 03 BP 7021 Ouagadougou 03,<country>Burkina Faso</country></nlm:aff><country xml:lang="fr">Burkina Faso</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Danger, Gregoire" sort="Danger, Gregoire" uniqKey="Danger G" first="Grégoire" last="Danger">Grégoire Danger</name><affiliation wicri:level="1"><nlm:aff id="c">Laboratoire de Physique des Interactions Ioniques et Moléculaires, Equipe-Spectrométries et Dynamique Moléculaire, Centre Saint Jérôme, Université de Provence, 13397 Marseille,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Saba, Adama" sort="Saba, Adama" uniqKey="Saba A" first="Adama" last="Saba">Adama Saba</name><affiliation wicri:level="1"><nlm:aff id="b">Laboratoire de Chimie Bio-organique et de Phytochimie, Université de Ouagadougou, 03 BP 7021 Ouagadougou 03,<country>Burkina Faso</country></nlm:aff><country xml:lang="fr">Burkina Faso</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Kakou Yao, Rita" sort="Kakou Yao, Rita" uniqKey="Kakou Yao R" first="Rita" last="Kakou-Yao">Rita Kakou-Yao</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie et Physique Moléculaire, UFR SSMT, Université de Cocody, 22 BP 582 Abidjan 22, Côte d’Ivoire</nlm:aff><wicri:noCountry code="subfield">Côte d’Ivoire</wicri:noCountry></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 molecule, C<sub>17</sub>H<sub>12</sub>O<sub>5</sub>, the chromen-2-one ring and the 4-methoxybenzoate side chain are inclined to one another at a dihedral angle of 69.82 (9)°. The crystal structure features parallel sheets of centrosymmetric <italic>R</italic><sub>2</sub><sup>2</sup>(6) dimers joined by a <italic>C</italic>(7) chain, resulting in centrosymetric tetramers of hydrogen-bonded molecules with graph-set motif <italic>R</italic><sub>4</sub><sup>4</sup>(40). These centrosymetric tetramers are connected by a pair of hydrogen bonds described by an <italic>R</italic><sub>2</sub><sup>2</sup>(8) ring motif and a <italic>C</italic>(7) chain <italic>via</italic> C—H⋯O interactions. In the structure, there are also π–π stacking interactions between chromene benzene and the six-membered heterocyclic rings [centroid–centroid distance = 3.691 (2) Å] and weak C=O⋯π interactions [O⋯(ring centroid) distance = 3.357 (3) Å].</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><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">23476255</article-id><article-id pub-id-type="pmc">3589019</article-id><article-id pub-id-type="publisher-id">zs2245</article-id><article-id pub-id-type="doi">10.1107/S1600536812047666</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536812047666</article-id><article-categories><subj-group subj-group-type="heading"><subject>Organic Papers</subject></subj-group></article-categories><title-group><article-title>2-Oxo-2<italic>H</italic>-chromen-4-yl 4-methoxybenzoate</article-title><alt-title><italic>C<sub>17</sub>H<sub>12</sub>O<sub>5</sub></italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Abou</surname><given-names>Akoun</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>Djandé</surname><given-names>Abdoulaye</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Danger</surname><given-names>Grégoire</given-names></name><xref ref-type="aff" rid="c">c</xref></contrib><contrib contrib-type="author"><name><surname>Saba</surname><given-names>Adama</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Kakou-Yao</surname><given-names>Rita</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><aff id="a"><label>a</label>Laboratoire de Cristallographie et Physique Moléculaire, UFR SSMT, Université de Cocody, 22 BP 582 Abidjan 22, Côte d’Ivoire</aff><aff id="b"><label>b</label>Laboratoire de Chimie Bio-organique et de Phytochimie, Université de Ouagadougou, 03 BP 7021 Ouagadougou 03,<country>Burkina Faso</country></aff><aff id="c"><label>c</label>Laboratoire de Physique des Interactions Ioniques et Moléculaires, Equipe-Spectrométries et Dynamique Moléculaire, Centre Saint Jérôme, Université de Provence, 13397 Marseille,<country>France</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>abou_akoun@yahoo.fr</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>12</month><year>2012</year></pub-date><pub-date pub-type="epub"><day>24</day><month>11</month><year>2012</year></pub-date><pub-date pub-type="pmc-release"><day>24</day><month>11</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 12</issue><issue-id pub-id-type="publisher-id">e121200</issue-id><fpage>o3438</fpage><lpage>o3439</lpage><history><date date-type="received"><day>08</day><month>11</month><year>2012</year></date><date date-type="accepted"><day>20</day><month>11</month><year>2012</year></date></history><permissions><copyright-statement>© Abou 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/S1600536812047666">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title molecule, C<sub>17</sub>H<sub>12</sub>O<sub>5</sub>, the chromen-2-one ring and the 4-methoxybenzoate side chain are inclined to one another at a dihedral angle of 69.82 (9)°. The crystal structure features parallel sheets of centrosymmetric <italic>R</italic><sub>2</sub><sup>2</sup>(6) dimers joined by a <italic>C</italic>(7) chain, resulting in centrosymetric tetramers of hydrogen-bonded molecules with graph-set motif <italic>R</italic><sub>4</sub><sup>4</sup>(40). These centrosymetric tetramers are connected by a pair of hydrogen bonds described by an <italic>R</italic><sub>2</sub><sup>2</sup>(8) ring motif and a <italic>C</italic>(7) chain <italic>via</italic> C—H⋯O interactions. In the structure, there are also π–π stacking interactions between chromene benzene and the six-membered heterocyclic rings [centroid–centroid distance = 3.691 (2) Å] and weak C=O⋯π interactions [O⋯(ring centroid) distance = 3.357 (3) Å].</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">C8—H8⋯O2<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.93</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.48</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.407 (4)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">173</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C2—H2⋯O4<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.93</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.49</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.340 (4)</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">C17—H17<italic>B</italic>⋯O5<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.96</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.59</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.461 (4)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">151</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-68-o3438-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-68-o3438-efi6.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-68-o3438-efi7.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap></floats-group></pmc><affiliations><list><country><li>Burkina Faso</li><li>France</li></country></list><tree><noCountry><name sortKey="Abou, Akoun" sort="Abou, Akoun" uniqKey="Abou A" first="Akoun" last="Abou">Akoun Abou</name><name sortKey="Kakou Yao, Rita" sort="Kakou Yao, Rita" uniqKey="Kakou Yao R" first="Rita" last="Kakou-Yao">Rita Kakou-Yao</name></noCountry><country name="Burkina Faso"><noRegion><name sortKey="Djande, Abdoulaye" sort="Djande, Abdoulaye" uniqKey="Djande A" first="Abdoulaye" last="Djandé">Abdoulaye Djandé</name></noRegion><name sortKey="Saba, Adama" sort="Saba, Adama" uniqKey="Saba A" first="Adama" last="Saba">Adama Saba</name></country><country name="France"><noRegion><name sortKey="Danger, Gregoire" sort="Danger, Gregoire" uniqKey="Danger G" first="Grégoire" last="Danger">Grégoire Danger</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/MersV1/Data/Pmc/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 001317 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Pmc/Checkpoint/biblio.hfd -nk 001317 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Sante
|area= MersV1
|flux= Pmc
|étape= Checkpoint
|type= RBID
|clé= PMC:3589019
|texte= 2-Oxo-2H-chromen-4-yl 4-methoxybenzoate
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Pmc/Checkpoint/RBID.i -Sk "pubmed:23476255" \
| HfdSelect -Kh $EXPLOR_AREA/Data/Pmc/Checkpoint/biblio.hfd \
| NlmPubMed2Wicri -a MersV1
| This area was generated with Dilib version V0.6.33. |  |