
TY  - JOUR
A1  - Grabowski, SJ 
A1  - Grabowski, SJ 
A1  - Wilamowski, J 
A1  - Wilamowski, J 
A1  - Osman, D 
A1  - Osman, D 
A1  - Sepiol, JJ 
A1  - Sepiol, JJ 
A1  - Rodier, N 
A1  - Rodier, N 
T1  - Synthesis, Crystal Structure and Intramolecular Interactions of 2-Methyl-3-(2-Methylphenyl)but-1-ene-1,1-dicarbonitrile (MMBD)
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1996
VL  - 49
IS  - 9
SP  - 951
EP  - 954
KW  - 
UR  - https://doi.org/10.1071/CH9960951 
N2  - 2-Methyl-3-(2-methylphenyl)but-1-ene-1,1-dicarbonitrile (MMBD) has been synthesized from 3-(o-tolyl)butan-2-one. The crystal and molecular structure of this compound was solved by X-ray diffraction, with estimated standard deviations &#8804; £ 0.005 &#506; for bond lengths, and &#8804; 0.3&#176; for bond angles. Intramolecular interactions of the C&#8801;N group, i.e. of the C-H...N, C-H...&#960; (electrons) and C-H...C type, were observed, and the possibility of weak intramolecular hydrogen bridges in the molecule of MMBD was considered. The geometry of the MMBD molecule from AM1 calculations was compared with the X-ray structure. 
ER  -

