The Molecular and Crystal Structures of 2-Iodokojic Acid: Experimental and Theoretical Determination
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F11%3A39892423" target="_blank" >RIV/00216275:25310/11:39892423 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s10870-011-0051-5" target="_blank" >http://dx.doi.org/10.1007/s10870-011-0051-5</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10870-011-0051-5" target="_blank" >10.1007/s10870-011-0051-5</a>
Alternative languages
Result language
angličtina
Original language name
The Molecular and Crystal Structures of 2-Iodokojic Acid: Experimental and Theoretical Determination
Original language description
The crystal structure of 2-iodokojic acid, (2-jodo-3-hydroxy-6-hydroxymethyl)-4-H-pyran-4-one) (C(6)H(5)IO(4), Mr = 268.00) has been determined by single crystal X-ray diffraction analysis. The compound crystallizes in the orthorhombic crystal system with space group Pc2(1)b and unit cell parameters: a = 4.0830(2), b = 15.3510(5), c = 23.517(1) and Z = 8. The final reliability index is 0.0288 for 2,584 observed reflections. The two molecules of iodokojic acid, slightly differing in their molecular structure, are localized in independent part of unit cell. The crystal packing is stabilized by O-H center dot center dot center dot O hydrogen bonds and I center dot center dot center dot O intermolecular interactions. The molecular structure of iodokojic acid determined experimentally little differs from that obtained by the applied theoretical (Hartree-Fock and four versions of DFT) methods, the differences should not be taken as a measure of the reliability of the theoretical methods. Key
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CA - Inorganic chemistry
OECD FORD branch
—
Result continuities
Project
—
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Crystallography
ISSN
1074-1542
e-ISSN
—
Volume of the periodical
41
Issue of the periodical within the volume
8
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
1093-1098
UT code for WoS article
000292838900001
EID of the result in the Scopus database
—