Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hy-droxy-phen-yl)-4,5-di-hydro-1 H -pyrazol-5-yl]-2-meth-oxy-phenol monohydrate.

Autor: Duong Khanh L; Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, Vietnam., Hanh Trinh Thi M; Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, Vietnam., Quynh Bui Thi T; Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, Vietnam., Vu Quoc T; Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, Vietnam., Nguyen Thien V; Institute for Tropical Technology, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Hanoi, Vietnam.; Graduate University of Science and Technology, VAST, 18 Hoang Quoc Viet, Cau Giay, Hanoi, Vietnam., Van Meervelt L; Department of Chemistry, KU Leuven, Biomolecular Architecture, Celestijnenlaan 200F, Leuven (Heverlee), B-3001, Belgium.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Oct 03; Vol. 75 (Pt 11), pp. 1590-1594. Date of Electronic Publication: 2019 Oct 03 (Print Publication: 2019).
DOI: 10.1107/S2056989019013379
Abstrakt: In the title pyrazoline derivative, C 16 H 16 N 2 O 3 ·H 2 O, the pyrazoline ring has an envelope conformation with the substituted sp 2 C atom on the flap. The pyrazoline ring makes angles of 86.73 (12) and 13.44 (12)° with the tris-ubstituted and disubstituted benzene rings, respectively. In the crystal structure, the mol-ecules are connected into chains running in the b -axis direction by O-H⋯N hydrogen bonding. Parallel chains inter-act through N-H⋯O hydrogen bonds and π-π stacking of the tris-ubstituted phenyl rings. The major contribution to the surface contacts are H⋯H contacts (44.3%) as concluded from a Hirshfeld surface analysis.
(© Duong Khanh et al. 2019.)
Databáze: MEDLINE
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