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Crystal structure and Hirshfeld surface analysis of 5-(3,5-di-tert-butyl-4-hy-droxy-phen-yl)-3-phenyl-4,5-di-hydro-1H-pyrazole-1-carboxamide.

ABSTRACT: In the title compound, C24H31N3O2, the mean plane of the central pyrazole ring [r.m.s. deviation = 0.095?Å] makes dihedral angles of 11.93?(9) and 84.53?(8)°, respectively, with the phenyl and benzene rings. There is a short intra-molecular N-H?N contact, which generates an S(5) ring motif. In the crystal, pairs of N-H?O hydrogen bonds link inversion-related mol-ecules into dimers, generating an R 2 2(8) ring motif. The Hirshfeld surface analysis indicates that the most significant contribution involves H?H contacts of 68.6.

SUBMITTER: Asgarova AR

PROVIDER: S-EPMC6775746 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 5-(3,5-di-tert-butyl-4-hy-droxy-phen-yl)-3-phenyl-4,5-di-hydro-1H-pyrazole-1-carboxamide.

Asgarova Ayten R AR

Acta crystallographica. Section E, Crystallographic communications 20190912 Pt 10

In the title compound, C24H31N3O2, the mean plane of the central pyrazole ring [r.m.s. deviation = 0.095 Å] makes dihedral angles of 11.93 (9) and 84.53 (8)°, respectively, with the phenyl and benzene rings. There is a short intra-molecular N-H⋯N contact, which generates an S(5) ring motif. In the crystal, pairs of N-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, generating an R 2 2(8) ring motif. ...[more]

PMID: 31636977

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