The Molecular and Crystal Structures of 2-Iodokojic Acid: Experimental and Theoretical Determination

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

The Molecular and Crystal Structures of 2-Iodokojic Acid: Experimental and Theoretical Determination

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

The Molecular and Crystal Structures of 2-Iodokojic Acid: Experimental and Theoretical Determination

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Crystallography

ISSN

1074-1542

e-ISSN

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Svazek periodika

41

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

1093-1098

Kód UT WoS článku

000292838900001

EID výsledku v databázi Scopus

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