Syntheses and Crystal Structures of 1,5-Disubstituted 1,3,5-Hexahydro-triazine-2-(N-nitro)imines  

作　　者：祝俊 薛思佳 王海峰 杨定荣 金甲 

机构地区：[1]Department of Chemistry,College of Life and Environmental Science,Shanghai Normal University

出　　处：《Chinese Journal of Structural Chemistry》2010年第3期400-406,共7页结构化学（英文）

基　　金：Supported by the NNSFC (No 20672073);Shanghai Key Laboratory of Thulium Functional Materials (07d222303)

摘　　要：The title compounds,C9H13ClN6O2S 1 and C15H17ClN6O2S 2,were synthesized and structurally characterized by elemental analysis,IR,1H NMR spectra and single-crystal X-ray diffraction.Compound 1 is in the monoclinic system,space group P21/c with a=13.7711（5）,b=10.3883（4）,c=9.7623（2）,V=1344.47（8）3,Dc=1.506 g/cm3,C9H13ClN6O2S,Mr=304.76,F（000）=632,μ=0.448 mm-1,Z=4,S=1.084,R=0.0497 and wR=0.1328 for 2640 unique reflections（Rint=0.0787） with 2089 observed ones（I2σ（I））.Compound 2 belongs to the monoclinic system,space group P21/n with a=8.3828（5）,b=14.5285（7）,c=14.2456（4）,V=1729.74（14）3,Dc=1.462 g/cm3,C15H17ClN6O2S,Mr=380.86,F（000）=792,μ=0.364 mm-1,Z=4,S=1.057,R=0.0598 and wR=0.1582 for 3384 unique reflections（Rint=0.0469） with 2833 observed ones（I2σ（I））.Compounds 1 and 2 are homologues and stabilized by intermolecular and intramolecular hydrogen bonds.Moreover,compound 2 containing C（2）–H（2）…π（thiazole） interaction is more stable than 1.The title compounds,C9H13ClN6O2S 1 and C15H17ClN6O2S 2,were synthesized and structurally characterized by elemental analysis,IR,1H NMR spectra and single-crystal X-ray diffraction.Compound 1 is in the monoclinic system,space group P21/c with a=13.7711（5）,b=10.3883（4）,c=9.7623（2）,V=1344.47（8）3,Dc=1.506 g/cm3,C9H13ClN6O2S,Mr=304.76,F（000）=632,μ=0.448 mm-1,Z=4,S=1.084,R=0.0497 and wR=0.1328 for 2640 unique reflections（Rint=0.0787） with 2089 observed ones（I2σ（I））.Compound 2 belongs to the monoclinic system,space group P21/n with a=8.3828（5）,b=14.5285（7）,c=14.2456（4）,V=1729.74（14）3,Dc=1.462 g/cm3,C15H17ClN6O2S,Mr=380.86,F（000）=792,μ=0.364 mm-1,Z=4,S=1.057,R=0.0598 and wR=0.1582 for 3384 unique reflections（Rint=0.0469） with 2833 observed ones（I2σ（I））.Compounds 1 and 2 are homologues and stabilized by intermolecular and intramolecular hydrogen bonds.Moreover,compound 2 containing C（2）–H（2）…π（thiazole） interaction is more stable than 1.

关 键 词：synthesis TRIAZINE crystal structure hydrogen bond C–H…π interaction 

分 类 号：O626.4[理学—有机化学]