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首页> 外文期刊>Journal of chemical crystallography >Central Nervous System Drugs: Low Temperature X-ray Structures of (I) the Base 5-(2,3-Dichlorophenyl)-2,4-diamino-6-fluoromethyl-pyrimidine (4030W92) and (II) 5-(2,6-Dichlorophenyl)-1-H-2,4-diamino-6-methyl-pyrimidine methanesulphonic acid salt (227C89)
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Central Nervous System Drugs: Low Temperature X-ray Structures of (I) the Base 5-(2,3-Dichlorophenyl)-2,4-diamino-6-fluoromethyl-pyrimidine (4030W92) and (II) 5-(2,6-Dichlorophenyl)-1-H-2,4-diamino-6-methyl-pyrimidine methanesulphonic acid salt (227C89)

机译：中枢神经系统药物：（I）5-（2,3-二氯苯基）-2,4-二氨基-6-氟甲基-嘧啶（4030W92）和（II）5-（2， 6-二氯苯基）-1-H-2,4-二氨基-6-甲基-嘧啶甲磺酸盐（227C89）

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摘要

The X-ray crystal structures of (I), the base 4030W92, 5-(2,3-dichlorophenyl)-2,4-diamino-6-fluoromethyl-pyrimidine, C11H9Cl2FN4, and (II) 227C89, the methanesulphonic acid salt of 5-(2,6-dichlorophenyl)-1-H-2,4-diamino-6-methyl-pyrimidine, C11H11Cl2N4 center dot CH3O3S, have been carried out at low temperature. A detailed comparison of the two structures is given. Structure (I) is non-centrosymmetric, crystallizing in space group P2(1) with unit cell a = 10.821(3), b = 8.290(3), c = 13.819(4) angstrom, beta = 105.980(6)degrees, V = 1191.8(6) angstrom(3), Z = 4 (two molecules per asymmetric unit) and density (calculated) = 1.600 mg/m(3). Structure (II) crystallizes in the triclinic space group P (1) over bar with unit cell a = 7.686(2), b = 8.233(2), c = 12.234(2) angstrom, alpha = 78.379(4), beta = 87.195(4), gamma = 86.811(4)degrees, V = 756.6(2) angstrom(3), Z = 2, density (calculated) = 1.603 mg/m(3). Final R indices [I > 2sigma(I)] are R1 = 0.0572, wR2 = 0.1003 for (I) and R1 = 0.0558, wR2 = 0.0982 for (II). R indices (all data) are R1 = 0.0983, wR2 = 0.1116 for (I) and R1 = 0.1009, wR2 = 0.1117 for (II). 5- Phenyl-2,4 diaminopyrimidine and 6-phenyl-1,2,4 triazine derivatives, which include lamotrigine (3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine), have been investigated for some time for their effects on the central nervous system. The three dimensional structures reported here form part of a newly developed data base for the detailed investigation of members of this structural series and their biological activities.
机译：（I）的X射线晶体结构，碱4030W92，5-（2,3-二氯苯基）-2,4-二氨基-6-氟甲基-嘧啶，C11H9Cl2FN4，和（II）227C89，甲基磺酸的甲磺酸盐5-（2，6-二氯苯基）-1-H-2，4-二氨基-6-甲基-嘧啶，C 11 H 11 Cl 2 N 4中心点CH 3 O 3 S在低温下进行。给出了两种结构的详细比较。结构（I）是非中心对称的，在空间单元P2（1）中结晶，晶胞a = 10.821（3），b = 8.290（3），c = 13.819（4）埃，β= 105.980（6）度， V = 1191.8（6）埃（3），Z = 4（每个不对称单元两个分子），密度（计算得出）= 1.600 mg / m（3）。结构（II）在棒上的三边形空间群P（1）中结晶，晶胞a = 7.686（2），b = 8.233（2），c = 12.234（2）埃，alpha = 78.379（4），beta = 87.195（4），伽玛= 86.811（4）度，V = 756.6（2）埃（3），Z = 2，密度（计算得出）= 1.603 mg / m（3）。最终的R指数[I> 2sigma（I）]为R1 = 0.0572，（I）为wR2 = 0.1003，R1 = 0.0558，（II）为wR2 = 0.0982。 R索引（所有数据）对于（I）为R1 = 0.0983，wR2 = 0.1116，对于（II），R1 = 0.1009，wR2 = 0.1117。 5-苯基-2,4-二氨基嘧啶和6-苯基-1,2,4三嗪衍生物，包括拉莫三嗪（3,5-二氨基-6-（2,3-二氯苯基）-1,2,4-三嗪），已经研究了它们对中枢神经系统的影响一段时间。这里报告的三维结构构成了一个新开发的数据库的一部分，用于对该结构系列成员及其生物学活性的详细研究。

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