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Structure analysis of a phenylpyrazole carboxylic acid derivative crystallizing with three molecules in the asymmetric unit (Z′ = 3) using X-ray powder diffraction

Published online by Cambridge University Press:  11 April 2019

S. Ghosh ,
S. Pramanik  and
A. K. Mukherjee
S. Ghosh
Affiliation:
Department of Physics, Chakdaha College, Chakdaha, Nadia, West Bengal, Pin-741222, India
S. Pramanik
Affiliation:
Department of Physics, Jadavpur University, Kolkata-700032, India Department of Physics, Dinabandhu Mahavidyalaya (Bongaon), Bangaon, West Bengal, Pin-743235, India
A. K. Mukherjee*
Affiliation:
Department of Physics, Jadavpur University, Kolkata-700032, India
*
a)Author to whom correspondence should be addressed. Electronic mail: akm_ju@rediffmail.com
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Abstract

Crystal structure analysis of a pyrazole carboxylic acid derivative, 5-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylic acid (1) has been carried out from laboratory powder X-ray diffraction data. The crystal packing in the pyrazole carboxylic acid derivative exhibits an interplay of strong O–H…O, C–H…N and C–H…F hydrogen bonds to generate a three-dimensional molecular packing via the formation of R22(8) and R22(9) rings. Molecular electrostatic potential calculations indicated that carbonyl oxygen, pyrazole nitrogen and fluorine atoms to be the strongest acceptors. The relative contribution of different interactions to the Hirshfeld surface of pyrazole carboxylic acid and a few related structures retrieved from CSD indicates that H…H, N…H and O…H interactions can account for almost 70% of the Hirsfeld surface area in these compounds.

Keywords

X-ray powder diffractionHirshfeld surface analysiscrystal structure determination
Type
Technical Article
Information
Powder Diffraction , Volume 34 , Issue 2 , June 2019 , pp. 151 - 158
Copyright
Copyright © International Centre for Diffraction Data 2019 

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