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(E)-5-(4-Methyl-benzyl-idene)-1-phenyl-4,5,6,7-tetra-hydro-1H-indazol-4-one.

ABSTRACT: In the title compound, C₂₁H₁₈N₂O, the non-aromatic six-membered ring adopts a distorted envelope conformation with one of the methyl-ene-C atoms being the flap atom. The dihedral angle between the phenyl and 4-tolyl rings is 75.3 (1)°. The 1,2-diazole ring forms dihedral angles of 41.9 (1) and 65.5 (1)° with the phenyl and 4-tolyl rings, respectively. In the crystal, stabilizing C-H⋯O, C-H⋯π and π-π inter-actions are evident. The calculated Hirshfeld surfaces highlight the prominent role of C-H⋯O inter-actions (8.6%), along with H⋯H (51.7%) and C⋯H/H⋯C (29.2%) surface contacts.

SUBMITTER: Meenatchi CS

PROVIDER: S-EPMC9462011 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature

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(E)-5-(4-Methyl-benzyl-idene)-1-phenyl-4,5,6,7-tetra-hydro-1H-indazol-4-one.

Meenatchi C Selva CS Athimoolam S S Suresh J J Priya R Vishnu RV Rubina S Raja SR Bhandari S R SR

IUCrData 20220329 Pt 3

In the title compound, C21H18N2O, the non-aromatic six-membered ring adopts a distorted envelope conformation with one of the methyl-ene-C atoms being the flap atom. The dihedral angle between the phenyl and 4-tolyl rings is 75.3 (1)°. The 1,2-diazole ring forms dihedral angles of 41.9 (1) and 65.5 (1)° with the phenyl and 4-tolyl rings, respectively. In the crystal, stabilizing C-H⋯O, C-H⋯π and π-π inter-actions are evident. The calculated Hirshfeld surfaces hig ...[more]

PMID: 36339806

Similar Datasets

(E)-5-(4-Chlorobenzylidene)-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one: crystal structure and Hirshfeld surface analysis

Project description:The title 1,2-diazole derivative is highly twisted with the dihedral angle between the pendant rings being 74.5 (1)°. In the crystal, weak C—H⋯O interactions feature predominantly within the three-dimensional architecture. In the title compound, C20H15ClN2O, the non-aromatic six-membered ring adopts a distorted envelope conformation with methylene-C atom nearest to the five-membered ring being the flap atom. The dihedral angle between the phenyl and chlorobenzene rings is 74.5 (1)°. The heterocyclic ring forms dihedral angles of 37.9 (1) and 64.3 (1)° with the phenyl and chlorobenzene rings, respectively. In the crystal, weak C—H⋯O interactions feature predominantly within the three-dimensional architecture. The intermolecular interactions are further analysed with the calculation of the Hirshfeld surfaces highlighting the prominent role of C—H⋯O interactions, along with H⋯H (36.8%) and C⋯H/H⋯C (26.5%) contacts.

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4,6-Bis(4-fluoro-phen-yl)-2-phenyl-1H-indazol-3(2H)-one.

Project description:In the title compound, C(25)H(16)F(2)N(2)O, the pyrazole ring is almost planar (r.m.s. deviation = 0.028 Å) and makes a dihedral angle of 5.86 (11)° with the indazole benzene ring. The dihedral angle between the pyrazole ring and the unsubstituted phenyl ring is 28.19 (11)°. The dihedral angles between the unsubstituted phenyl and the two fluoro-phenyl groups are 57.69 (10) and 18.01 (10)°. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O and C-H⋯F inter-actions, forming infinite chains along the b axis with graph-set motif R(3) (2)(19). The crystal structure is further consolidated by π-π stacking [centroid-centroid distances = 3.5916 (13) and 3.6890 (13) Å] and C-H⋯π inter-actions.

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Crystal structure of 2-[(3aS,6R)-3,3,6-trimethyl-3,3a,4,5,6,7-hexa-hydro-2H-indazol-2-yl]thia-zol-4(5H)-one.

Project description:The title compound, C13H19N3OS, is a new thia-zolidin-4-one derivative prepared and isolated as the pure (3aS,6R)-diastereisomer from (R)-thio-semicarbazone pulegone. It crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The compound is composed of a hexhydro-indazole ring system (viz. a five-membered di-hydro-pyrazole ring fused to a cyclo-hexyl ring) with a thia-zole-4-one ring system attached to one of the pyrazole N atoms (at position 2). The overall geometry of the two mol-ecules differs slightly, with the mean planes of the pyrazole and thia-zole rings being inclined to one another by 10.4 (1)° in mol-ecule A and 0.9 (1)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked via C-H⋯O hydrogen bonds, forming slabs parallel to the ab plane. There are C-H⋯π inter-actions present within the layers, and between the layers, so forming a three-dimensional structure.

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1-Methyl-3-phenyl-quinoxalin-2(1H)-one.

Project description:The phenyl substituents in both independent mol-ecules of the title compound, C(15)H(12)N(2)O, are twisted with respect to the quinoxaline system [dihedral angles = 19.3 (1) and 30.4 (1)°].

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4-Phenyl-1H-1,5-benzodiazepin-2(3H)-one.

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