一种抗惊厥药物N-甲基间溴苯基琥珀酰亚胺的结构。
Structure of an anticonvulsant N-methyl-m-bromophenylsuccinimide.
作者信息
Kwiatkowski W, Karolak-Wojciechowska J
机构信息
Institute of General Chemistry, Technical University, Lódź, Poland.
出版信息
Acta Crystallogr C. 1992 Jan 15;48 ( Pt 1):206-8. doi: 10.1107/s0108270191009009.
3-(3-Bromophenyl)-1-methyl-2,5-pyrrolidinedione, C11H10BrNO2, Mr = 268.11, triclinic P1, a = 11.606 (2), b = 11.832 (2), c = 10.370 (2) A, alpha = 101.84 (1), beta = 107.76 (1), gamma = 118.28 (2) degrees, V = 1085.7 (5) A3, Z = 4, Dx = 1.640 Mg m-3, lambda(Cu K alpha) = 1.54178 A, mu = 5.04 mm-1, F(000) = 536, room temperature, final R = 0.061 for 2971 observed reflections with I greater than 3 sigma(I) (of 3743 unique data). The only slight differences in conformation of the two independent molecules are in the inclination of the phenyl and five-membered rings. The torsion angle C4-C1-C11-C12 is -115.4 (4) degrees in molecule I and -131.6 (4) degrees in molecule II. The five-membered imide ring has the open-envelope conformation in molecule I [the deviation of C11 from the plane N11-C41-C21-C31 is -0.117 (3) A] and the twist conformation in molecule II [the deviations of C12 and C22 from the plane N12-C42-C32 are 0.117 (1) and -0.064 (1) respectively].
3 -（3 - 溴苯基）-1 - 甲基 - 2,5 - 吡咯烷二酮，C₁₁H₁₀BrNO₂，Mr = 268.11，三斜晶系，P1空间群，a = 11.606(2)，b = 11.832(2)，c = 10.370(2) Å，α = 101.84(1)°，β = 107.76(1)°，γ = 118.28(2)°，V = 1085.7(5) ų，Z = 4，Dx = 1.640 Mg m⁻³，λ(Cu Kα) = 1.54178 Å，μ = 5.04 mm⁻¹，F(000) = 536，室温，对于3743个独立数据中2971个I大于3σ(I)的观测反射，最终R = 0.061。两个独立分子构象的唯一细微差异在于苯基和五元环的倾斜度。分子I中C4 - C1 - C11 - C12的扭转角为 - 115.4(4)°，分子II中为 - 131.6(4)°。分子I中五元酰亚胺环呈开信封构象[C11偏离平面N11 - C41 - C21 - C31的偏差为 - 0.117(3) Å]，分子II中呈扭曲构象[C12和C22偏离平面N12 - C42 - C32的偏差分别为0.117(1)和 - 0.064(1) Å]。
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