<link rel="stylesheet" type="text/css" href="../../../display/eprints.css" title="screen stylesheet" media="screen"/> <link rel="Top" href="http://wwmm.ch.cam.ac.uk"/> <script src="../../../Jmol.js" type="text/javascript"/> <script src="../../../summary.js" type="text/javascript"/> <script type="text/javascript">var structureId="ws5054sup1_S,S-2,3-TD.complete.cml.xml";</script> <link rel="meta" href="http://www.cmlcomp.org/golem/demo/cedescribe/http%3A//wwmm.ch.cam.ac.uk/crystaleye/summary/acta/b/2007/03-00/data/ws5054/ws5054sup1_S,S-2,3-TD/ws5054sup1_S,S-2,3-TD.complete.cml.xml"/> </head> <body topmargin="0" rightmargin="0" leftmargin="0" height="100%" id="page_abstract" bgcolor="#ffffff" marginheight="0" marginwidth="0" text="#000000"> <script type="text/javascript">jmolInitialize("../../../");</script> <table align="center" border="0" cellpadding="0" cellspacing="0" height="100%" width="800"> <tbody> <tr> <td align="left"> <h1 class="pagetitle"> <span class="field_title" style="font-size: 18px; text-align: center; display:block;"/> </h1> <div style="width: 395px; float: left; margin-right: 5px;">  <a href="http://okd.okfn.org/"> <img alt="This material is Open Knowlege" border="0" src="http://m.okfn.org/images/ok_buttons/od_80x15_red_green.png"/> </a> <br/> <br/>  <a href="../../../index.html"><< Table of Contents</a> <br/> <br/> <strong>Publisher: </strong>Acta Crystallographica <br/> <strong>Journal: </strong>Section B <br/> <strong>Year/Issue: </strong>2007/03-00 <br/> <br/> <strong>Article (via DOI): </strong> <span style="font-size: 0.9em;"> <a href="http://dx.doi.org/10.1107/S0108768107010579">10.1107/S0108768107010579</a> </span> <br/> <strong>Compound Class:</strong>organic <br/> <strong>Date Recorded:</strong>2006-10-04 <br/> <p> <strong>Contact Author: </strong> <br/> <strong>e-mail: </strong> <a href="mailto:"/> </p> <table border="0" cellpadding="3"> <tbody> <tr> <td colspan="2"> <h3>Data collection parameters</h3> </td> </tr> <tr> <td bgcolor="#d0d0d0">Chemical formula sum</td> <td bgcolor="#d0d0d0"> <span class="formula"> <span class="formula">C <sub>10</sub>H <sub>12</sub>O <sub>2</sub> </span> </span> </td> </tr> <tr> <td bgcolor="#d0d0d0">Chemical formula moiety</td> <td bgcolor="#d0d0d0"> <span class="formula">C <sub>10</sub>H <sub>12</sub>O <sub>2</sub> </span> </td> </tr> <tr> <td bgcolor="#d0d0d0">Crystal system</td> <td bgcolor="#d0d0d0">monoclinic</td> </tr> <tr> <td bgcolor="#d0d0d0">Space group H-M</td> <td bgcolor="#d0d0d0">P 1 21 1</td> </tr> <tr> <td bgcolor="#d0d0d0">Space group Hall</td> <td bgcolor="#d0d0d0"/> </tr> <tr> <td bgcolor="#d0d0d0">Data collection temperature</td> <td bgcolor="#d0d0d0">90.0</td> </tr> <tr> <td colspan="2"> <h3>Refinement results</h3> </td> </tr> <tr> <td bgcolor="#d0d0d0">R Factor (Obs)</td> <td bgcolor="#d0d0d0">0.036</td> </tr> <tr> <td bgcolor="#d0d0d0">R Factor (All)</td> <td bgcolor="#d0d0d0">0.036</td> </tr> <tr> <td bgcolor="#d0d0d0">Weighted R Factor (Obs)</td> <td bgcolor="#d0d0d0">0.0873</td> </tr> <tr> <td bgcolor="#d0d0d0">Weighted R Factor (All)</td> <td bgcolor="#d0d0d0">0.0873</td> </tr> <tr> <td colspan="2"> <h2>Available Resources</h2> </td> </tr> <tr> <td colspan="2"> <h3>Crystal Components</h3> </td> </tr> <tr> <td colspan="2" bgcolor="#99ddff"> <a href="./ws5054sup1_S,S-2,3-TD.moieties.toc.html">Moieties</a> </td> </tr> <tr> <td colspan="2"> <h3>Result files</h3> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0"> <a href="./ws5054sup1_S,S-2,3-TD.raw.cml.xml">Raw CML</a> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0"> <a href="./ws5054sup1_S,S-2,3-TD.complete.cml.xml">Complete CML</a> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0">CIF ( <a href="./ws5054sup1_S,S-2,3-TD.cif">cached</a> / <a href="http://scripts.iucr.org/cgi-bin/sendcif?ws5054sup1">original</a>) </td> </tr> <tr> <td colspan="2"> <h3>Validation</h3> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0"> <a href="./ws5054sup1_S,S-2,3-TD.calculated.checkcif.html">CheckCIF</a> </td> </tr> <tr> <td colspan="2"> <h3>Images</h3> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0"> <a href="./ws5054sup1_S,S-2,3-TD.platon.jpeg">Ellipsoid</a> </td> </tr> </tbody> </table> </div> <div style="width: 395px; float: right;"> <p> <script type="text/javascript">jmolApplet(395,"load./ws5054sup1_S,S-2,3-TD.complete.cml.xml; set forceAutoBond true; ");</script> <form action="javascript:showUnitCells()"> <p style="margin-bottom:5px;">Show no. of unit cells along axis:</p> <p style="display: inline; font-family: courier;">a: </p> <input style="width: 25px;" type="text" id="aAxis" value="1"/> <br/> <p style="display: inline; font-family: courier;">b: </p> <input style="width: 25px;" type="text" id="bAxis" value="1"/> <br/> <p style="display: inline; font-family: courier;">c: </p> <input style="width: 25px;" type="text" id="cAxis" value="1"/> <br/> <button type="submit" name="enter" style="margin-top:5px;">enter</button> </form> <form action="javascript:showcmd()"> <p style="margin-bottom:5px;">Enter Jmol script:</p> <textarea autocomplete="off" id="textArea" cols="40 " rows="4" wrap="off">load./ws5054sup1_S,S-2,3-TD.complete.cml.xml</textarea> <button type="submit" name="enter" style="margin-top:5px;">enter</button> </form> <button onclick="javascript:loadInJmol('load./ws5054sup1_S,S-2,3-TD.complete.cml.xml');">reset</button> </p> </div> <br/> </td> </tr> <tr> <td> <table id="identifiers" style="margin-top: 20px;"> <tr> <td> <p class="title">InChI:</p> </td> <td> <p>InChI=1/2C10H12O2/c2*11- <wbr/>9- <wbr/>5- <wbr/>7- <wbr/>3- <wbr/>1- <wbr/>2- <wbr/>4- <wbr/>8(7)6- <wbr/>10(9)12/h2*1- <wbr/>4,9- <wbr/>12H,5- <wbr/>6H2/t2*9- <wbr/>,10- <wbr/>/m00/s1 </p> </td> </tr> <tr> <td> <p class="title">SMILES:</p> </td> <td> <p>[H]OC2([H]) <wbr/>(C([H]) <wbr/>([H]) <wbr/>C1=C([H]) <wbr/>C([H]) <wbr/>=C([H]) <wbr/>C([H]) <wbr/>=C1C([H]) <wbr/>([H]) <wbr/>C2([H]) <wbr/>(O[H]) <wbr/>) <wbr/>.[H]OC2([H]) <wbr/>(C([H]) <wbr/>([H]) <wbr/>C=1C([H]) <wbr/>=C([H]) <wbr/>C([H]) <wbr/>=C([H]) <wbr/>C=1C([H]) <wbr/>([H]) <wbr/>C2([H]) <wbr/>(O[H]) <wbr/>) <wbr/> </p> </td> </tr> </table> </td> </tr> </tbody> </table> </body> </html>