M. E. A. E. Faghi, P. Geneste, J. Olive
Mar 15, 1988
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Journal
Acta Crystallographica Section C-crystal Structure Communications
Abstract
Methylbenzo(b)thiophene 1,1-dioxide: C9H8028 , M r = 180.23, monoclinic, P2Jc, a = 10.824(4), b= 11.473 (3), c=7.643 (4) A, fl= 117.14(3) ° , V=844.7(5)A 3, z=4, Dx= 1.41 gcm -3, 2(Mo Ka) = 0.71069/~, /t = 3.29 cm -1, F(000) = 376, T= 291 K, R = 0.038 for 1450 ob- served reflections. 3-Methyibenzo(blthiophene 1,1- dioxide: C9H8028 , Mr= 180.23, orthorhombic, P2~2~2~, a = 6.920 (4), b = 8.943 (3), c = 13.852 (9) )k, V= 857.2 (8)/~3, Z = 4, Dx= 1.4gcm -3, 2(MoKa)=0.71069/ ~, /t=3.25cm -~, F(000) = 376, T---- 291 K, R = 0.029 for 829 observed reflections. The two molecular structures do not show significant differences in bond lengths and bond angles. Only the intermolecular arrangements are very dif- ferent and can explain the behaviour of these two isomers in their photodimerization. Both molecules are planar.