Wang S D, Herbette L G, Rhodes D G
Department of Radiology, University of Connecticut Health Center, Farmington 06032.
Acta Crystallogr C. 1989 Nov 15;45 ( Pt 11):1748-51. doi: 10.1107/s010827018900329x.
Isopropyl 2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5- pyridinedicarboxylate, C21H26N2O7, Mr = 418.45, orthorhombic, P2(1)2(1)2(1), a = 12.5897 (6), b = 14.6410 (9), c = 11.636 (1) A, V = 2144.8 (2) A3, Z = 4, Dm = 1.29, Dx = 1.30 g cm-3, lambda(Cu K alpha) = 1.54178 A, mu = 7.77 cm-1, F(000) = 888, T = 298 K, R = 0.047 for 1629 observed reflections. The structure of the title compound is similar to that of related analogs, the nitrophenyl ring being roughly normal to the dihydropyridine ring, which is in a boat conformation (N1 is 10.75 degrees out of the C2-C3-C5-C6 plane; C4 is 19.55 degrees out of plane). The 3,5 substituents are in an extended conformation, away from the 2,6 methyl groups. The nitro group is distal to N1. Structure/activity relationships of 1,4-dihydropyridines are discussed in light of this structure.
2-甲氧基乙基 2,6-二甲基-4-(3-硝基苯基)-1,4-二氢-3,5-吡啶二甲酸异丙酯，C21H26N2O7，Mr = 418.45，正交晶系，P2(1)2(1)2(1)，a = 12.5897 (6)，b = 14.6410 (9)，c = 11.636 (1) Å，V = 2144.8 (2) Å3，Z = 4，Dm = 1.29，Dx = 1.30 g cm-3，λ(Cu Kα) = 1.54178 Å，μ = 7.77 cm-1，F(000) = 888，T = 298 K，对于1629个观测反射，R = 0.047。标题化合物的结构与相关类似物的结构相似，硝基苯基环大致垂直于二氢吡啶环，二氢吡啶环呈船式构象（N1偏离C2-C3-C5-C6平面10.75°；C4偏离平面19.55°）。3,5-取代基呈伸展构象，远离2,6-甲基。硝基远离N1。根据该结构讨论了1,4-二氢吡啶的构效关系。
