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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-meth-oxy-phenol monohydrate.

ABSTRACT: In the title pyrazoline derivative, C16H16N2O3·H2O, 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 ?-? 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.

SUBMITTER: Duong Khanh L 

PROVIDER: S-EPMC6829711 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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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 L   Hanh Trinh Thi My M   Quynh Bui Thi Thuy T   Vu Quoc Trung T   Nguyen Thien Vuong V   Van Meervelt Luc L  

Acta crystallographica. Section E, Crystallographic communications 20191003 Pt 11

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 cha  ...[more]

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