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The Molecular and Crystal Structures of 2-Iodokojic Acid: Experimental and Theoretical Determination
Authors: Šimo Frantisek | Moncoľ Jan | Šípoš Rastislav | Padělková Zdeňka | Šíma Jozef
Year: 2011
Type of publication: článek v odborném periodiku
Name of source: Journal of Chemical Crystallography
Publisher name: Springer
Page from-to: 1093-1098
Titles:
Language Name Abstract Keywords
cze Molekulová a krystalová struktura 2-Iodokojic Acid: experimentální a teoretické určení Krystalové struktury 2-jodokojik kyselin, (2-jodo-3-hydroxy-6-hydroxymethyl)-4-H-pyran-4-on) (C(6)H(5)IO(4), Mr = 268.00) byly určeny rentgenovou difrakční analýzou. Sloučeniny krystalují v kosočtverečné krystalové soustavě s prostorovou grupou Pc2(1)b s mřížkovými parametry: = 4.0830 b = 15.3510, c = 23.517 a Z = 8. S R indexy o 0.0288 a 2,584 pro pozorované difrakce. Dvě molekuly z iodokyseliny se mírně liší v jejich molekulární struktuře. Kystalová struktura je stabilizovaná O-H vodíkovými vazbami a mezimolekulovými interakcemi. Molekulová struktura iodokyseliny byla určena experimentálně a málo se liší od teoretických výpočtů (Hartree - Fock a čtyři verze DFT). Kojik kyselina;krystalová struktura;vodíková vazba;X-ray
eng The Molecular and Crystal Structures of 2-Iodokojic Acid: Experimental and Theoretical Determination 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. Keywords: Kojic acid; Crystal structure; Molecular structure; Hydrogen bonds; X-ray diffraction; Density functional theory (DFT) calculations Kojic acid;Crystal structure;Molecular structure;Hydrogen bonds;X-ray diffraction;Density functional theory (DFT) calculations

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