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Crystal structure and absolute configuration of (+) 546 ‐[copy 4 Cl 2 ]HDBT: An example of torsional isomerism
Author(s) -
Payne N. C.,
Thachuk M. E.
Publication year - 1989
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.530010407
Subject(s) - chemistry , crystallography , dihedral angle , pyridine , absolute configuration , crystal structure , ion , crystal (programming language) , stereochemistry , molecule , hydrogen bond , organic chemistry , medicinal chemistry , computer science , programming language
The crystal structure and absolute configuration of the (−) 589 ‐dibenzoylmonohydrogentartrate salt of the cation [Co(pyridine) 4 Cl 2 ] + have been determined from a three‐dimensional X‐ray analysis. Single crystals were grown from dimethylsulfoxide: space group P 2 1 2 1 2 1 , Z = 4, and cell dimensions a = 21.463(4), b = 23.112(3), and c = 7.490(1) Å. Full‐matrix least‐squares refinement on F converged at R = 0.075, 196 variables and 2029 observations. The cation has pseudotetragonal coordinate geometry, with axial Cl and equatorial N atoms. The dihedral angles between the pyridine ligands and the equatorial plane are 47(1), 39(1), 50(1), and 45(1)° and torsional isomerism is responsible for the solid‐state chiroptical properties of the cation. The preferential crystallization of the P atropisomer of the cation is attributed to a general electrostatic attraction between cation and anion.