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Structure determination of some 5,6‐dihydropyrrolo‐[1,2‐ a ][3,1,6]benzothiadiazocines
Author(s) -
Cobb J.,
Demetropoulos I. N.,
Skoulika S.,
Varvounis G.,
Aubry A.
Publication year - 1992
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.5570290204
Subject(s) - chemistry , solid state , nuclear magnetic resonance spectroscopy , spectroscopy , computational chemistry , crystallography , stereochemistry , physics , quantum mechanics
The conformation of compounds 1 and 2 has been determined in the solid state by X‐ray crystallography and in solution by nmr spectroscopy. MM2 and molecular dynamics calculations were used to determine the conformation of compound 2 in vacuo and in solution.