<?xml version="1.0" encoding="utf-8"?>
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  <doc>
    <id>16582</id>
    <completedYear/>
    <publishedYear>2008</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>99</pageFirst>
    <pageLast>107</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1</issue>
    <volume>43</volume>
    <type>article</type>
    <publisherName>Wiley-VCH Verlag GmbH &amp; Co. KGaA</publisherName>
    <publisherPlace>Weinheim</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Structure determination of two asymmetrically substituted oxadiazoles from powder diffraction data</title>
    <abstract language="eng">The crystal structures of the 1,3,4 oxadiazole compounds N,N-dimethyl-N-[4-(1,3,4-oxadiazol-2-yl)phenyl]amine (1) and 2-methyl-5-phenyl-1,3,4-oxadiazole (2) have been determined. In case of 1 no adequate crystals were available; therefore the structure was solved at room temperature from X-ray powder diffraction data using the method of simulated annealing. This solution is compared to a second one obtained by applying the molecular replacement method. Subsequent Rietveld refinements combined with the so called two stage method based on the data collected to 1.6 Å resolution yielded an Rwp value of 7.27% for 1. Compound 1 crystallizes in the orthorhombic space group P212121 with lattice parameters of a = 7.599(4) Å, b = 6.004(2) Å, c = 21.736(3) Å. The crystal structure of 2 was solved by means of single crystal structure analysis (monoclinic space group P21/c, a = 8.010(3) Å, b = 10.783(4) Å, c = 19.234(7) Å, β = 90.794(9)°).</abstract>
    <parentTitle language="eng">Crystal research and technology</parentTitle>
    <identifier type="old">18593</identifier>
    <identifier type="doi">10.1002/crat.200711053</identifier>
    <identifier type="issn">0023-4753</identifier>
    <identifier type="issn">1521-4079</identifier>
    <identifier type="issn">0232-1300</identifier>
    <enrichment key="bibliotheksstandort">Sonderstandort: Publica-Schrank</enrichment>
    <author>Franziska Emmerling</author>
    <author>Günter Reck</author>
    <author>Werner Kraus</author>
    <author>I. Orgzall</author>
    <author>B. Schulz</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Crystal structure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Oxadiazoles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Powder diffraction X-ray investigations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Structure determination</value>
    </subject>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Physisches Exemplar in der Bibliothek der BAM vorhanden ("Hardcopy Access")</collection>
  </doc>
</export-example>
