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3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-5-yl)-3-hydroxyindolin-2-one monohydrate

Identifieur interne : 000A10 ( Pmc/Curation ); précédent : 000A09; suivant : 000A11

3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-5-yl)-3-hydroxyindolin-2-one monohydrate

Auteurs : Narsimha Reddy Penthala [États-Unis] ; Thirupathi Reddy Yerram Reddy [États-Unis] ; Sean Parkin [États-Unis] ; Peter A. Crooks [États-Unis]

Source :

Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2009.

RBID : PMC:2968573

Abstract

Two chiral centres exist in the title compound, C₁₂H₁₂N₄O₃·H₂O. Molecules are linked into chains by series of intermolecular N—H⋯O and O—H⋯N hydrogen bonds, which causes supramolecular aggregation. Two chiral centres are formed in the title compound. The indole and creatinine moieties make a dihedral angle of 56.75 (4)°. The crystal structure of the compound indicates the presence of equimolar enantiomers (RR and SS) in the crystal structure.

Url:

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2968573

DOI: 10.1107/S1600536809004875
PubMed: 21582211
PubMed Central: 2968573

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PMC:2968573

Le document en format XML

<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<italic>H</italic>
-imidazol-5-yl)-3-hydroxyindolin-2-one monohydrate</title>
<author><name sortKey="Penthala, Narsimha Reddy" sort="Penthala, Narsimha Reddy" uniqKey="Penthala N" first="Narsimha Reddy" last="Penthala">Narsimha Reddy Penthala</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, KY 40536,<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="Reddy, Thirupathi Reddy Yerram" sort="Reddy, Thirupathi Reddy Yerram" uniqKey="Reddy T" first="Thirupathi Reddy Yerram" last="Reddy">Thirupathi Reddy Yerram Reddy</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, KY 40536,<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="Parkin, Sean" sort="Parkin, Sean" uniqKey="Parkin S" first="Sean" last="Parkin">Sean Parkin</name>
<affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, University of Kentucky, Lexington, KY 40506,<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="Crooks, Peter A" sort="Crooks, Peter A" uniqKey="Crooks P" first="Peter A." last="Crooks">Peter A. Crooks</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, KY 40536,<country>USA</country>
</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PMC</idno>
<idno type="pmid">21582211</idno>
<idno type="pmc">2968573</idno>
<idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2968573</idno>
<idno type="RBID">PMC:2968573</idno>
<idno type="doi">10.1107/S1600536809004875</idno>
<date when="2009">2009</date>
<idno type="wicri:Area/Pmc/Corpus">000A10</idno>
<idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000A10</idno>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<italic>H</italic>
-imidazol-5-yl)-3-hydroxyindolin-2-one monohydrate</title>
<author><name sortKey="Penthala, Narsimha Reddy" sort="Penthala, Narsimha Reddy" uniqKey="Penthala N" first="Narsimha Reddy" last="Penthala">Narsimha Reddy Penthala</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, KY 40536,<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="Reddy, Thirupathi Reddy Yerram" sort="Reddy, Thirupathi Reddy Yerram" uniqKey="Reddy T" first="Thirupathi Reddy Yerram" last="Reddy">Thirupathi Reddy Yerram Reddy</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, KY 40536,<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="Parkin, Sean" sort="Parkin, Sean" uniqKey="Parkin S" first="Sean" last="Parkin">Sean Parkin</name>
<affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, University of Kentucky, Lexington, KY 40506,<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="Crooks, Peter A" sort="Crooks, Peter A" uniqKey="Crooks P" first="Peter A." last="Crooks">Peter A. Crooks</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, KY 40536,<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="2009">2009</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass></textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en"><p>Two chiral centres exist in the title compound, C<sub>12</sub>
H<sub>12</sub>
N<sub>4</sub>
O<sub>3</sub>
·H<sub>2</sub>
O. Molecules are linked into chains by series of intermolecular N—H⋯O and O—H⋯N hydrogen bonds, which causes supramolecular aggregation. Two chiral centres are formed in the title compound. The indole and creatinine moieties make a dihedral angle of 56.75 (4)°. The crystal structure of the compound indicates the presence of equimolar enantiomers (<italic>RR</italic>
 and <italic>SS</italic>
) in the crystal structure.</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="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">21582211</article-id>
<article-id pub-id-type="pmc">2968573</article-id>
<article-id pub-id-type="publisher-id">hg2475</article-id>
<article-id pub-id-type="doi">10.1107/S1600536809004875</article-id>
<article-id pub-id-type="coden">ACSEBH</article-id>
<article-id pub-id-type="pii">S1600536809004875</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Organic Papers</subject>
</subj-group>
</article-categories>
<title-group><article-title>3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<italic>H</italic>
-imidazol-5-yl)-3-hydroxyindolin-2-one monohydrate</article-title>
<alt-title><italic>C<sub>12</sub>
H<sub>12</sub>
N<sub>4</sub>
O<sub>3</sub>
·H<sub>2</sub>
O</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Penthala</surname>
<given-names>Narsimha Reddy</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Reddy</surname>
<given-names>Thirupathi Reddy Yerram</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Parkin</surname>
<given-names>Sean</given-names>
</name>
<xref ref-type="aff" rid="b">b</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Crooks</surname>
<given-names>Peter A.</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>
Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, KY 40536,<country>USA</country>
</aff>
<aff id="b"><label>b</label>
Department of Chemistry, University of Kentucky, Lexington, KY 40506,<country>USA</country>
</aff>
</contrib-group>
<author-notes><corresp id="cor">Correspondence e-mail: <email>pcrooks@email.uky.edu</email>
</corresp>
</author-notes>
<pub-date pub-type="collection"><day>01</day>
<month>3</month>
<year>2009</year>
</pub-date>
<pub-date pub-type="epub"><day>21</day>
<month>2</month>
<year>2009</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>21</day>
<month>2</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 3</issue>
<issue-id pub-id-type="publisher-id">e090300</issue-id>
<fpage>o552</fpage>
<lpage>o552</lpage>
<history><date date-type="received"><day>03</day>
<month>2</month>
<year>2009</year>
</date>
<date date-type="accepted"><day>10</day>
<month>2</month>
<year>2009</year>
</date>
</history>
<permissions><copyright-statement>© Penthala 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/S1600536809004875">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract><p>Two chiral centres exist in the title compound, C<sub>12</sub>
H<sub>12</sub>
N<sub>4</sub>
O<sub>3</sub>
·H<sub>2</sub>
O. Molecules are linked into chains by series of intermolecular N—H⋯O and O—H⋯N hydrogen bonds, which causes supramolecular aggregation. Two chiral centres are formed in the title compound. The indole and creatinine moieties make a dihedral angle of 56.75 (4)°. The crystal structure of the compound indicates the presence of equimolar enantiomers (<italic>RR</italic>
 and <italic>SS</italic>
) in the crystal structure.</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⋯O1<italic>W</italic>
<sup>i</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.88</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">1.96</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.8128 (15)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">163</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O8—H8⋯N12<sup>ii</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.84</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">1.97</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.7984 (14)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">170</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N11—H11<italic>A</italic>
⋯O13<sup>iii</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.88</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.17</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">3.0371 (15)</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">N11—H11<italic>B</italic>
⋯O1<sup>iv</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.88</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.13</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.8678 (15)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">141</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>
—H1<italic>W</italic>
⋯O8</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.847 (18)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.049 (18)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.8812 (14)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">167.4 (19)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>
—H2<italic>W</italic>
⋯O13<sup>v</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.861 (18)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.233 (18)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">3.0702 (14)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">164.1 (19)</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-65-0o552-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (ii) <inline-formula><inline-graphic xlink:href="e-65-0o552-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (iii) <inline-formula><inline-graphic xlink:href="e-65-0o552-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (iv) <inline-formula><inline-graphic xlink:href="e-65-0o552-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (v) <inline-formula><inline-graphic xlink:href="e-65-0o552-efi6.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
.</p>
</table-wrap-foot>
</table-wrap>
</floats-group>
</pmc>
</record>

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3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-5-yl)-3-hydroxy­indolin-2-one monohydrate

3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-5-yl)-3-hydroxy­indolin-2-one monohydrate

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Abstract

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3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-5-yl)-3-hydroxyindolin-2-one monohydrate

3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-5-yl)-3-hydroxyindolin-2-one monohydrate