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Structural Studies of 'Push-Pull' Butadienes

Dastidar, P and Row, Guru TN and Venkatesan, K (1993) Structural Studies of 'Push-Pull' Butadienes. In: Acta Crystallographica, Section B: Structural Science, 49 (5). pp. 900-905.

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Abstract

Compound (I), ethyl 2-cyano-5-dimethylamino-3- methyl-2,4-pentadienoate, {C_{11}H_{16}N_20_2}, $M_r = 208.26$, monoclinic, {P2_1/n}, a = 7.679 (2), b = 13.368 (2), $c = 11.756 (2) \AA$, $\beta= 92.62 (2)^0$, $V = 1205.5 (4) \AA^3$, Z = 4, $D_x = 1.15 g cm^{-3}$, $\lambda(CuK\alpha) = 1.5418 \AA$, $\mu = 6.15 cm^{-1}$, F(000) = 448, T = 293K, R = 0.062 for 1721 unique reflections. Compound (II), 4,4-bis(methylthio)-2-phenyl- 1,3-butadiene- 1,1-dicarbonitrile, $C_{14}H_{12}N_2S_2$, $M_r = 272.38$, triclinic, P1, a = 8.833 (1), b = 9.419 (2), $c = 9.520 (1) \AA$, $\alpha = 106.77 (1)$, $\beta = 93.14 (1)$, $\gamma = 109.61 (1)^0$, $V = 704.2 (2) \AA^3$, Z = 2, $D_x = 1.28 g cm^{-3}$, $\lambda(CuK\alpha) = 1.5418 \AA$, $\mu = 32.29 cm^{-1}$, F(000) = 284, T = 293 K, R = 0.062 for 2059 unique reflections. Compound (III), ethyl 2-cyano-5-dimethylamino-3-phenyl-2,4-pentadienoate, $C_{16}H_{18}N_20_2$, $M_r = 270.33$, monoclinic, C2/c, a = 17.468 (1), b = 13.753 (4), $c = 15.218 (1) \AA$, $\beta = 125.49 (1)^0$, $V = 2976.7 (9) \AA^3$, Z = 8, $D_x = 1.21 g cm^{-3}$, $\lambda (CuK\alpha) = 1.5418 \AA$, $\mu = 6.12 cm^{-1}$, F(000)=1152, T = 293K, R = 0.055 for 2211 unique reflections. Compound (IV), 4-dimethylamino-4-methylthio-3-phenyl-l,3-butadiene- 1,1-dicarbonitrile, $C_{15}H_{15}N_3S$, $M_r = 269.36$, monoclinic, $P2_1/n$, a = 9.951 (1), b = 10.040 (1), $c = 14.764 (2) \AA$, $\beta = 98.67 (1)^0$, $V = 1458.9 (2) \AA^3$, Z = 4, $D_x = 1.23 gcm^{-3}$, $\lambda(CuK{\alpha}) = 1.5418 \AA$, $\mu = 18.37 cm^{-1}$, F(000) = 568, T = 293 K, R = 0.052 for 2479 unique reflections. The influence of different electron donor-acceptor pairings on the molecular geometry is discussed.

Item Type: Journal Article Copyright for this article belongs to the International Union of Crystallography. Division of Chemical Sciences > Organic Chemistry 02 Jul 2008 19 Sep 2010 04:46 http://eprints.iisc.ernet.in/id/eprint/14571