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. 2022 Mar 29;7(Pt 3):x220283.
doi: 10.1107/S2414314622002838. eCollection 2022 Mar.

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

C Selva Meenatchi  1 , S Athimoolam  2 , J Suresh  1 , R Vishnu Priya  1 , S Raja Rubina  3 , S R Bhandari  4
Affiliations

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

C Selva Meenatchi et al. IUCrdata. .

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.

Keywords: Hirshfeld surface; crystal structure; indazol-4-one.

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Figures

Figure 1
Figure 1
The mol­ecular structure of (I), showing 50% probability displacement ellipsoids
Figure 2
Figure 2
The mol­ecular packing of (I), viewed down the b axis.
Figure 3
Figure 3
C—H⋯O inter­actions shown as dashed lines forming ring (a) formula image (16) and (b) formula image (10) motifs.
Figure 4
Figure 4
C—H⋯O inter­actions shown as dashed lines forming chain C(8) motif along b axis of the unit cell
Figure 5
Figure 5
3-D Hirshfeld surfaces (showing d norm, d i and de) and 2-D fingerprint plots.
See this image and copyright information in PMC

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