Czerwinski E W, Ponnuswamy M N
Department of Human Biological Chemistry and Genetics, University of Texas, Medical Branch, Galveston 77550.
Acta Crystallogr C. 1988 May 15;44 ( Pt 5):862-5. doi: 10.1107/s0108270188000538.
C22H21NP+.Br-, Mr = 410.3, monoclinic, P2(1)/c, a = 11.284 (1), b = 10.236 (1), c = 17.392 (2) A, beta = 105.33 (45) degrees, V = 1937.37 A3, Z = 4, D chi = 1.407 g cm-3, graphite-monochromatized Cu K alpha radiation, lambda = 1.5418 A, mu = 37.1 cm-1, F(000) = 840, T = 292 K. Final R = 0.044 for 3335 observed reflections. Structure solved by direct methods. The cyanopropyl moiety is in an extended conformation. However, the C-C-C-C torsion angle in this group is gauche+, which points the cyano group in a direction similar to the direction of the N-Br1 vector observed in the (2-aminoethyl)triphenylphosphonium bromide hydrobromide structure and the C-Br vector in the (3-bromopropyl)triphenylphosphonium bromide structure. This suggests a basis for the biological activities of these three compounds.
C22H21NP⁺·Br⁻，Mr = 410.3，单斜晶系，P2(1)/c，a = 11.284(1)，b = 10.236(1)，c = 17.392(2) Å，β = 105.33(45)°，V = 1937.37 ų，Z = 4，Dχ = 1.407 g cm⁻³，石墨单色器单色化的Cu Kα辐射，λ = 1.5418 Å，μ = 37.1 cm⁻¹，F(000) = 840，T = 292 K。对3335个观测反射，最终R = 0.044。结构用直接法解出。氰丙基部分呈伸展构象。然而，该基团中的C-C-C-C扭转角为邻位交叉⁺，这使得氰基指向的方向与在溴化(2-氨基乙基)三苯基鏻水溴化物结构中观察到的N-Br1向量方向以及在溴化(3-溴丙基)三苯基鏻结构中的C-Br向量方向相似。这为这三种化合物的生物活性提供了一个依据。
