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A single crystal X‐Ray diffraction analysis of 1,9‐dihydro[1] benzothiopyrano[4,3‐ c ] pyrazole 5,5‐dioxide
Author(s) -
Ealick Steven E.,
Van Der Helm Dick,
Ramalingam K.,
Thyvelikakath George X.,
Berlin K. D.
Publication year - 1977
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570140305
Subject(s) - pyrazole , chemistry , ring (chemistry) , crystallography , molecule , benzene , tautomer , crystal (programming language) , crystal structure , diffraction , single crystal , hydrogen bond , x ray crystallography , stereochemistry , organic chemistry , physics , optics , computer science , programming language
The structure of 1,4‐rlihydro[1 ]benzothiopyrano[4,3‐c ]pyrazole 5,5‐dioxide was determined by single crystal x‐ray diffraction. The molecule crystallizes in space group P2 1 /c with a = 13.4378(6), b = 5.5938(3), c = 12.9837(6)Å, and β = 103.831°. The final R value is 0.083. Surprisingly, the tautomer with N(2)‐H exists in the crystal with the pyrazole ring being planar. The entire system is not planar as the benzene ring is rotated about C(9a) and C(9b) with respect to the pyrazole ring. In the crystal structure the pyrazole exists as hydrogen‐bonded dimers with two molecules related by a center of symmetry.