Abstract
In the title compound, C18H17N5OS, the mean plane of the pyrazole ring [maximum deviation = 0.0031 (12) Å] forms dihedral angles of 19.6 (4) and 9.3 (5)° with the two disorder components of the N-bound benzene ring (with equal occupancies for the two orientations) and a dihedral angle of 72.58 (8)° with the C—O-bonded benzene ring. The molecule exists in a trans conformation with respect to the N=C bond [1.2792 (19) Å]. The molecular structure features an intramolecular C—H⋯O hydrogen bond, forming an S(6) ring. In the crystal, N—H⋯N and N—H⋯S hydrogen bonds result in the formation of zigzag layers lying parallel to (10-1).
Highlights
In the title compound, C18H17N5OS, the mean plane of the pyrazole ring [maximum deviation = 0.0031 (12) Å] forms dihedral angles of 19.6 (4) and 9.3 (5) with the two disorder components of the N-bound benzene ring and a dihedral angle of 72.58 (8) with the C—O-bonded benzene ring
The molecule exists in a trans conformation with respect to the
The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry
Summary
Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.002 Å; disorder in main residue; R factor = 0.046; wR factor = 0.113; data-to-parameter ratio = 16.8. C18H17N5OS, the mean plane of the pyrazole ring [maximum deviation = 0.0031 (12) Å] forms dihedral angles of 19.6 (4) and 9.3 (5) with the two disorder components of the N-bound benzene ring (with equal occupancies for the two orientations) and a dihedral angle of 72.58 (8) with the C—O-bonded benzene ring. The molecule exists in a trans conformation with respect to the. The molecular structure features an intramolecular C—H O hydrogen bond, forming an S(6). N—H N and N—H S hydrogen bonds result in the formation of zigzag layers lying parallel to (101)
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