Linked Life Data

11536209

Source:http://linkedlifedata.com/resource/pubmed/id/11536209

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
8
pubmed:dateCreated
2001-9-5
pubmed:abstractText
State-of-the-art molecular modeling tools were used to predict the crystal structure of eniluracil, a compound for which it has not been possible to grow a single crystal. Two methods were used, one that incorporates molecular structure and powder X-ray diffraction data and another that employs molecular structure and lattice energy calculations into the search algorithm. Two structures were identified, one with P2(1)/c and the other with P2(1) symmetry, both of which are consistent with the infrared and Raman spectra. A detailed analysis of the simulated and experimental powder X-ray diffraction patterns indicates that the P2(1)/c structure is the best representation of the crystal structure.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Aug
pubmed:issn
0022-3549
pubmed:author
pubmed:copyrightInfo
Copyright 2001 Wiley-Liss, Inc.
pubmed:issnType
Print
pubmed:volume
90
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1049-55
pubmed:meshHeading
pubmed:year
2001
pubmed:articleTitle
Crystal structure prediction for eniluracil.
pubmed:affiliation
Glaxo Wellcome Inc., Pharmaceutical Development, 5 Moore Drive, Research Triangle Park, NC 27709, USA. sacchetti.mark@gene.com
pubmed:publicationType
Journal Article