t-3-Ethyl-r-2,c-7-bis(4-methoxyphenyl)-1,4-diazepan-5-one
Identifieur interne : 000A03 ( Pmc/Curation ); précédent : 000A02; suivant : 000A04t-3-Ethyl-r-2,c-7-bis(4-methoxyphenyl)-1,4-diazepan-5-one
Auteurs : K. Ravichandran [Inde] ; P. Ramesh [Inde] ; S. Sethuvasan [Inde] ; S. Ponnuswamy [Inde] ; M. N. Ponnuswamy [Inde]Source :
- Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2009.
Abstract
The title compound, C21H26N2O3, crystallizes with two independent molecules in the asymmetric unit. In both independent molecules, the diazepine ring adopts a chair conformation. In the crystal, the independent molecules exist as N—H⋯O hydrogen-bonded
Url:
DOI: 10.1107/S1600536809043311
PubMed: 21578470
PubMed Central: 2971068
Links toward previous steps (curation, corpus...)
- to stream Pmc, to step Corpus: Pour aller vers cette notice dans l'étape Curation :000A03
Links to Exploration step
PMC:2971068Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en"><italic>t</italic>-3-Ethyl-<italic>r</italic>-2,<italic>c</italic>-7-bis(4-methoxyphenyl)-1,4-diazepan-5-one</title><author><name sortKey="Ravichandran, K" sort="Ravichandran, K" uniqKey="Ravichandran K" first="K." last="Ravichandran">K. Ravichandran</name><affiliation wicri:level="1"><nlm:aff id="a">Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025,<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="Ramesh, P" sort="Ramesh, P" uniqKey="Ramesh P" first="P." last="Ramesh">P. Ramesh</name><affiliation wicri:level="1"><nlm:aff id="a">Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025,<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="Sethuvasan, S" sort="Sethuvasan, S" uniqKey="Sethuvasan S" first="S." last="Sethuvasan">S. Sethuvasan</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, Government Arts College (Autonomous), Coimbatore 641 018,<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="Ponnuswamy, S" sort="Ponnuswamy, S" uniqKey="Ponnuswamy S" first="S." last="Ponnuswamy">S. Ponnuswamy</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, Government Arts College (Autonomous), Coimbatore 641 018,<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="Ponnuswamy, M N" sort="Ponnuswamy, M N" uniqKey="Ponnuswamy M" first="M. N." last="Ponnuswamy">M. N. Ponnuswamy</name><affiliation wicri:level="1"><nlm:aff id="a">Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025,<country>India</country></nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">21578470</idno><idno type="pmc">2971068</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2971068</idno><idno type="RBID">PMC:2971068</idno><idno type="doi">10.1107/S1600536809043311</idno><date when="2009">2009</date><idno type="wicri:Area/Pmc/Corpus">000A03</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000A03</idno><idno type="wicri:Area/Pmc/Curation">000A03</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000A03</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main"><italic>t</italic>-3-Ethyl-<italic>r</italic>-2,<italic>c</italic>-7-bis(4-methoxyphenyl)-1,4-diazepan-5-one</title><author><name sortKey="Ravichandran, K" sort="Ravichandran, K" uniqKey="Ravichandran K" first="K." last="Ravichandran">K. Ravichandran</name><affiliation wicri:level="1"><nlm:aff id="a">Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025,<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="Ramesh, P" sort="Ramesh, P" uniqKey="Ramesh P" first="P." last="Ramesh">P. Ramesh</name><affiliation wicri:level="1"><nlm:aff id="a">Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025,<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="Sethuvasan, S" sort="Sethuvasan, S" uniqKey="Sethuvasan S" first="S." last="Sethuvasan">S. Sethuvasan</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, Government Arts College (Autonomous), Coimbatore 641 018,<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="Ponnuswamy, S" sort="Ponnuswamy, S" uniqKey="Ponnuswamy S" first="S." last="Ponnuswamy">S. Ponnuswamy</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, Government Arts College (Autonomous), Coimbatore 641 018,<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="Ponnuswamy, M N" sort="Ponnuswamy, M N" uniqKey="Ponnuswamy M" first="M. N." last="Ponnuswamy">M. N. Ponnuswamy</name><affiliation wicri:level="1"><nlm:aff id="a">Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025,<country>India</country></nlm:aff><country xml:lang="fr">Inde</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="2009">2009</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The title compound, C<sub>21</sub>H<sub>26</sub>N<sub>2</sub>O<sub>3</sub>, crystallizes with two independent molecules in the asymmetric unit. In both independent molecules, the diazepine ring adopts a chair conformation. In the crystal, the independent molecules exist as N—H⋯O hydrogen-bonded <italic>R</italic><sub>2</sub><sup>2</sup>(8) dimers which are linked <italic>via</italic> N—H⋯O hydrogen bonds, forming tetramers. The tetramers are linked by C—H⋯O hydrogen bonds. In one of the molecules in the asymmetric unit, the terminal C atom of the ethyl group is disordered over two positions with refined occupancies of 0.742 (4) and 0.258 (4).</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="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">21578470</article-id><article-id pub-id-type="pmc">2971068</article-id><article-id pub-id-type="publisher-id">ci2933</article-id><article-id pub-id-type="doi">10.1107/S1600536809043311</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536809043311</article-id><article-categories><subj-group subj-group-type="heading"><subject>Organic Papers</subject></subj-group></article-categories><title-group><article-title><italic>t</italic>-3-Ethyl-<italic>r</italic>-2,<italic>c</italic>-7-bis(4-methoxyphenyl)-1,4-diazepan-5-one</article-title><alt-title><italic>C<sub>21</sub>H<sub>26</sub>N<sub>2</sub>O<sub>3</sub></italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Ravichandran</surname><given-names>K.</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Ramesh</surname><given-names>P.</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Sethuvasan</surname><given-names>S.</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Ponnuswamy</surname><given-names>S.</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Ponnuswamy</surname><given-names>M. N.</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><aff id="a"><label>a</label>Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025,<country>India</country></aff><aff id="b"><label>b</label>Department of Chemistry, Government Arts College (Autonomous), Coimbatore 641 018,<country>India</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>mnpsy2004@yahoo.com</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>11</month><year>2009</year></pub-date><pub-date pub-type="epub"><day>28</day><month>10</month><year>2009</year></pub-date><pub-date pub-type="pmc-release"><day>28</day><month>10</month><year>2009</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>65</volume><issue>Pt 11</issue><issue-id pub-id-type="publisher-id">e091100</issue-id><fpage>o2885</fpage><lpage>o2886</lpage><history><date date-type="received"><day>04</day><month>10</month><year>2009</year></date><date date-type="accepted"><day>20</day><month>10</month><year>2009</year></date></history><permissions><copyright-statement>© Ravichandran 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/S1600536809043311">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>The title compound, C<sub>21</sub>H<sub>26</sub>N<sub>2</sub>O<sub>3</sub>, crystallizes with two independent molecules in the asymmetric unit. In both independent molecules, the diazepine ring adopts a chair conformation. In the crystal, the independent molecules exist as N—H⋯O hydrogen-bonded <italic>R</italic><sub>2</sub><sup>2</sup>(8) dimers which are linked <italic>via</italic> N—H⋯O hydrogen bonds, forming tetramers. The tetramers are linked by C—H⋯O hydrogen bonds. In one of the molecules in the asymmetric unit, the terminal C atom of the ethyl group is disordered over two positions with refined occupancies of 0.742 (4) and 0.258 (4).</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<italic>A</italic>—H1<italic>A</italic>⋯O1<italic>B</italic><sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.88 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.21 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.0833 (19)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">172 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N1<italic>B</italic>—H1<italic>B</italic>⋯O1<italic>A</italic><sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.88 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.04 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.9179 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">175 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N5<italic>A</italic>—H5<italic>A</italic>⋯O2<italic>A</italic><sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.91 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.49 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.3769 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">164 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C19<italic>B</italic>—H19<italic>B</italic>⋯O3<italic>B</italic><sup>iii</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">2.56</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.477 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">171</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C20<italic>A</italic>—H20<italic>A</italic>⋯O3<italic>B</italic><sup>iv</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">2.51</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.410 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">162</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C20<italic>B</italic>—H20<italic>B</italic>⋯O1<italic>B</italic><sup>v</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">2.53</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.398 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">156</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-65-o2885-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-65-o2885-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-65-o2885-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-65-o2885-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (v) <inline-formula><inline-graphic xlink:href="e-65-o2885-efi6.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/MersV1/Data/Pmc/Curation
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000A03 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Pmc/Curation/biblio.hfd -nk 000A03 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Sante
|area= MersV1
|flux= Pmc
|étape= Curation
|type= RBID
|clé= PMC:2971068
|texte= t-3-Ethyl-r-2,c-7-bis(4-methoxyphenyl)-1,4-diazepan-5-one
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Pmc/Curation/RBID.i -Sk "pubmed:21578470" \
| HfdSelect -Kh $EXPLOR_AREA/Data/Pmc/Curation/biblio.hfd \
| NlmPubMed2Wicri -a MersV1
| This area was generated with Dilib version V0.6.33. |  |