N-(1-甲基-4,5-二溴-2-三氯乙酰基)甘氨酸甲酯的合成与晶体结构

合成了N-(1-甲基-4,5-二溴-2-三氯乙酰基)甘氨酸甲酯(C9H10Br2N2O3, Mr=354.01),X-射线单晶衍射确定其属于正交晶系,P2(1)2(1)2(1) 空间群, a=6.4237(18)(A), b=13.445(4)(A), c=14.054(4)(A), α=β=γ= 90°, V=1213.8(6)(A)3, Z=4, Dc=1.937 Mg·m3, μ=6.672 mm-1, F(000)=688.有2257个可观察点I>2σ(I)],最终R1=0.0275, wR2=0.0682.X-射线晶体结构的分析表明该化合物含羰基、酰胺基、酯基与溴原子,并且通过N(2)H与O(2)分子间氢键连成一维链状结构.

Synthesis and Crystal Structure of Methyl N-(4,5-dibromo-1-methyl-pyrrole-2-carbonyl)aminoacetate

Methyl N-(4,5-dibromo-1-methyl-pyrrole-2-carbonyl)aminoacetate(C9H10Br2N2O3, Mr=354.01) has been synthesized and characterized by single-crystal X-ray diffraction analysis. The crystal belongs to orthorhombic, space group P2(1)2(1)2(1) with a=6.4237(18)(A), b=13.445(4)(A), c=14.054(4)(A), α=β=γ=90°, V=1213.8(6) (A)3, Z=4, Dc=1.937 Mg·m3, μ=6.672 mm-1, F(000)=688. The final R1 and wR2 are 0.0275 and 0.0682 for 2257 observed reflections with I>2σ(I), respectively. The X-ray crystal structure analysis revealed that the compound has carbonyl group, carboxyamide group, ester group and bromine atom, and the one dimension chain structure of the title compound is formed through the hydrogen bond between N(2)H and O(2).