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Abstract
The molecule of the title compound, C20H19ClN4O4S, features a central pyrazole ring that possesses a benzene substituent, as well as a conjugated =C—C=C—Cmethyl substituent. The benzene ring is slightly twisted [dihedral angle = 7.7 (2)°] with respect to the five-membered ring; the mean plane of the zigzag =C—C=C—C fragment [torsion angle = 178.0 (4)°] is also slightly twisted [dihedral angle = 10.6 (4)°]. The amine and hydroxy groups form intramolecular hydrogen bonds. The amide group uses one of its H atoms to form a hydrogen bond to the sulfamyl O atom of an inversion-related molecule. Adjacent dimers are further linked by an N—Hamido⋯Npyrazole hydrogen bond to generate a linear chain. The crystal studied is a nonmerohedral twin with a minor twin component of 25.6 (2)%.
Highlights
Structure Reports OnlineKey indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.005 A; R factor = 0.054; wR factor = 0.125; data-to-parameter ratio = 12.5
The molecule of the title compound, C20H19ClN4O4S, features a central pyrazole ring that possesses a benzene substituent, as well as a conjugated C—C C—Cmethyl substituent
Adjacent dimers are further linked by an N—HamidoÁ Á Á Npyrazole hydrogen bond to generate a linear chain
Summary
Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.005 A; R factor = 0.054; wR factor = 0.125; data-to-parameter ratio = 12.5. The molecule of the title compound, C20H19ClN4O4S, features a central pyrazole ring that possesses a benzene substituent, as well as a conjugated C—C C—Cmethyl substituent. The benzene ring is slightly twisted [dihedral angle = 7.7 (2)] with respect to the five-membered ring; the mean plane of the zigzag C—C C—C fragment [torsion angle = 178.0 (4)] is slightly twisted [dihedral angle = 10.6 (4)]. The amine and hydroxy groups form intramolecular hydrogen bonds. The amide group uses one of its H atoms to form a hydrogen bond to the sulfamyl O atom of an inversion-related molecule. The crystal studied is a nonmerohedral twin with a minor twin component of 25.6 (2)%. Related literature For the synthesis of 4-acetoacetyl-3-methyl-5-onyl-1-phenylpyrazole, see: Gelin et al (1983)
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