Clarification of anomalous chiroptical behaviour and determination of the absolute configuration of 1-(3,4-dimethoxyphenyl)-4-methyl-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine

作者: Elemér Fogassy , Mária Ács , Gábor Tóth , Kálmán Simon , Tibor Láng

DOI: 10.1016/0022-2860(86)87065-X

关键词: X-ray crystallographyCrystallographyBicyclic moleculeStereochemistryAbsolute configurationConformational isomerismHydrogen bromideCrystal structureMoleculeChemistryTriclinic crystal system

摘要: Abstract An optically active hydrogen bromide salt of 1-(3,4-dimethoxyphenyl)-4-methyl-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine has been prepared and the R5 configuration studied by single-crystal X-ray analysis. The crystals are triclinic with space group P1, two molecules in a unit cell dimensions = 10.798(1), b 12.669(1) c 8.681(1) A, α 97.15(1), β 99.36(1) γ 68.74(1)°. anomalous chiroptical behaviour is explained on basis chiral interactions between conformers.

参考文章(6)
Gábor Tóth, Elemér Fogassy, Mária Ács, László Töke, Tibor Láng, Racematspaltung von (±)‐5‐äthyl‐1‐(3,4‐dimethoxyphenyl)‐6,7‐dimethoxy‐4‐methyl‐5H‐2,3‐benzodiazepin und anomales chiroptisches verhalten der enantiomeren Journal of Heterocyclic Chemistry. ,vol. 20, pp. 709- 713 ,(1983) , 10.1002/JHET.5570200340
A. L. Patterson, Treatment of anomalous dispersion in X‐ray diffraction data Acta Crystallographica. ,vol. 16, pp. 1255- 1256 ,(1963) , 10.1107/S0365110X63003297
A. C. T. North, D. C. Phillips, F. S. Mathews, A semi-empirical method of absorption correction Acta Crystallographica Section A. ,vol. 24, pp. 351- 359 ,(1968) , 10.1107/S0567739468000707