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1-(4-Methyl-phen-yl)-3-phenyl-1H-pyrazol-5-yl 4-nitro-benzene-sulfonate.

ABSTRACT: In the title mol-ecule, C(22)H(17)N(3)O(5)S, the pyrazole ring is planar (r.m.s. deviation = 0.018?Å) and forms dihedral angles of 21.45?(10) and 6.96?(10)° with the N- and C-bound benzene rings, respectively. Supra-molecular layers in the bc plane are formed in the crystal via C-H?O and ?-? inter-actions involving the sulfonamide benzene ring inter-acting with the N- and C-bound benzene rings [centroid-centroid distances = 3.790?(2) and 3.730?(2)?Å, respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 -1 0, 0 0 -1), the fractional contribution of the minor component being approximately 36%.

SUBMITTER: Wardell SM

PROVIDER: S-EPMC3344041 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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1-(4-Methyl-phen-yl)-3-phenyl-1H-pyrazol-5-yl 4-nitro-benzene-sulfonate.

Wardell Solange M S V SM Tiekink Edward R T ER Wardell James L JL

Acta crystallographica. Section E, Structure reports online 20120317 Pt 4

In the title mol-ecule, C(22)H(17)N(3)O(5)S, the pyrazole ring is planar (r.m.s. deviation = 0.018 Å) and forms dihedral angles of 21.45 (10) and 6.96 (10)° with the N- and C-bound benzene rings, respectively. Supra-molecular layers in the bc plane are formed in the crystal via C-H⋯O and π-π inter-actions involving the sulfonamide benzene ring inter-acting with the N- and C-bound benzene rings [centroid-centroid distances = 3.790 (2) and 3.730 (2) Å, respectively]. The crystal studied was found ...[more]

PMID: 22589950

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