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



Duong Khanh, Linh, Hanh Trinh Thi, My, Quynh Bui Thi, Thuy, Vu Quoc, Trung, Nguyen Thien, Vuong and Van Meervelt, Luc ORCID: 0000-0003-2186-5209
(2019) Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hy-droxy-phen-yl)-4,5-di-hydro-1<i>H</i>-pyrazol-5-yl]-2-meth-oxy-phenol monohydrate. Acta crystallographica. Section E, Crystallographic communications, 75 (Pt 11). pp. 1590-1594.

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Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hy-droxy-phen-yl)-4,5-di-hydro-1H-pyrazol-5-yl]-2-met.pdf - Published version

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Abstract

In the title pyrazoline derivative, C<sub>16</sub>H<sub>16</sub>N<sub>2</sub>O<sub>3</sub>·H<sub>2</sub>O, the pyrazoline ring has an envelope conformation with the substituted <i>sp</i> <sup>2</sup> 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 <i>b</i>-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.

Item Type: Article
Uncontrolled Keywords: Hirshfeld analysis, crystal structure, hydrogen bonding, pyrazolines
Depositing User: Symplectic Admin
Date Deposited: 28 Nov 2019 15:27
Last Modified: 24 Oct 2023 18:48
DOI: 10.1107/s2056989019013379
Open Access URL: http://journals.iucr.org/e/issues/2019/11/00/sj557...
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URI: https://livrepository.liverpool.ac.uk/id/eprint/3063871