Linked Life Data

17441191

Source:http://linkedlifedata.com/resource/pubmed/id/17441191

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2007-4-18
pubmed:abstractText
Three conformational polymorphs of N-(4'-methoxyphenyl)-3-bromothiobenzamide, yellow alpha, orange beta, and yellow gamma, have been identified by single-crystal X-ray diffraction. The properties and structure of the polymorphs were examined with FT Raman, FTIR (ATR), and UV/Vis spectroscopy, as well as differential scanning calorimetry. Computational data on rotational barriers in the isolated gas-phase molecule indicate that the molecular conformation found in the alpha form is energetically preferred, but only by around 2 kJ mol(-1) over the gamma conformation. The planar molecular structure found in the beta form is destabilized by 10-14 kJ mol(-1), depending on the calculation method. However, experimental evidence suggests that the beta polymorph is the most stable crystalline phase at room temperature. This is attributed to the relative planarity of this structure, which allows more and stronger intermolecular interactions, that is, more energetically effective packing. Calculated electronic-absorption maxima were in agreement with experimental spectra.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
1861-471X
pubmed:author
pubmed:issnType
Electronic
pubmed:day
2
pubmed:volume
2
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
530-8
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Conformational polymorphism in N-(4'-methoxyphenyl)- 3-bromothiobenzamide.
pubmed:affiliation
School of Chemistry, CRC Smartprint, Monash University, Clayton, Victoria 3800, Australia.
pubmed:publicationType
Journal Article