Intermolecular interactions of 3,5-bis(4-Methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide in a cocrystal with 1,3-bis(4-Methoxyphenyl)prop-2-en-1-one and dimethylformamide solvate

Kariuki, Benson M. ORCID: https://orcid.org/0000-0002-8658-3897, Abdel-Wahab, Bakr F., Bekheit, Mohamed S. and El-Hiti, Gamal A. 2022. Intermolecular interactions of 3,5-bis(4-Methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide in a cocrystal with 1,3-bis(4-Methoxyphenyl)prop-2-en-1-one and dimethylformamide solvate. Crystals 12 (5) , 663. 10.3390/cryst12050663

Preview

PDF - Published Version Available under License Creative Commons Attribution. Download (1MB) | Preview

Abstract

Two new multicomponent crystals consisting of 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (1) with 1,3-bis(4-methoxyphenyl)prop-2-en-1-one (2) and with dimethylformamide (DMF), both in 1:1 ratio, prepared and structurally characterized. The occurrence of 1 in different crystal structures enabled a comparison of hydrogen bonding contacts between the two structures as well as with the known structure of pure 1. The backbone of molecule 1 was similar in the structures but the orientation of the methoxy groups varied. Molecule 1 was involved in various combinations of the possible hydrogen bonding contacts, including N–H…O=C, N–H…OMe, and N–H…S. Both N–H hydrogens in the cocrystal (1–2) and the solvate (1-DMF) participated in hydrogen bonding but only one hydrogen atom took part in the structure of pure 1. The S atom accepted contacts in both the structures of pure 1 and cocrystal 1–2 but not in that of the 1-DMF solvate. The oxygen atoms of both methoxy groups acted as acceptors in the structure of pure 1, whereas one oxygen was involved in the 1-DMF solvate and none in cocrystal 1–2.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry
Additional Information:	This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited
Publisher:	MDPI
ISSN:	2073-4352
Date of First Compliant Deposit:	1 July 2022
Date of Acceptance:	4 May 2022
Last Modified:	07 May 2023 15:48
URI:	https://orca.cardiff.ac.uk/id/eprint/150959

Citation Data

Cited 4 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item