Structure Analysis of Molecular Compounds with Z′ = 2 Using Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its Derivatives

Autor:	Monika Mukherjee, Alok Kumar Mukherjee, Uday Das, Basab Chattopadhyay
Rok vydání:	2011
Předmět:	Hydrogen bond Intermolecular force Supramolecular chemistry General Chemistry Condensed Matter Physics Ring (chemistry) chemistry.chemical_compound Crystallography chemistry Functional group Molecule General Materials Science Powder diffraction Monoclinic crystal system
Zdroj:	Crystal Growth & Design. 12:466-474
ISSN:	1528-7505 1528-7483
DOI:	10.1021/cg201290g
Popis:	The structure determination of 3-phenylpropionic acid (1), 3-(3-methylphenyl) propionic acid (5), and 3-(3- methoxyphenyl) propionic acid (6), all three compounds crystallizing in the monoclinic space group P21/a (or P21/n) with Z′ = 2, has been accomplished from laboratory X-ray powder diffraction data following the direct space approach. The nature of intermolecular interactions in 1, 5, and 6 has been analyzed using the Hirshfeld surfaces and 2D fingerprint plots. While the two molecules (A and B) in the crystallographic asymmetric unit of 6 display almost identical conformation, those in 1 and 5 are significantly different due a rotation about the C–C bond linking the planar aromatic ring and propionic acid fragments. The presence of the COOH functional group in the compounds promotes the formation of cyclic R22(8) synthons via intermolecular O–H···O hydrogen bonds. Further linking of molecules through intermolecular C–H···O and C–H···π hydrogen bonds generates a three-dimensional supramolecular archi...
Databáze:	OpenAIRE
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