Synthesis and Crystal Structure of 2[1-(1,1-Dimethylethyl)-5-methyl-1-H-pyrazol- 4-ylcarbonyl]-N-phe

• 出 处: 结构化学
• 发表日期: 2004年04期
• 关键词: antifungal Angle micros Yamamoto Watson bonds Hydrogen Elmer Tokyo

The crystal structure of 2[1-(1,1-dimethylethyl)-5-methyl-1-H-pyrazol-4-ylcar- bonyl]-N-phenyldrazinecarbothioamide ([C16H21N5OS]CH3COCH3, C19H27N5O2S, Mr = 389.52) has been determined by single-crystal X-ray diffraction. The crystal belongs to tetragonal, space group I41/a with a = 23.960(4), b = 23.960(4), c = 16.120(5) , V = 9254(4) 3, Z = 16, Dc = 1.118 g/cm3, m = 0.161 mm-1, F(000) = 3328, R = 0.0660 and wR = 0.1305 for 3878 unique reflections with 1653 observed ones (I > 2(I)). The intermolecular hydrogen bond between N(3)H(3B)…O(1), N(5) H(5A)…S(1) and N(4)H(4D)…O(2) has been observed.

The crystal structure of 2 [1- (1,1-dimethylethyl) -5-methyl-1-H-pyrazol-4-ylcar- bonyl] -N-phenyldrazinecarbothioamide ([C16H21N5OS] CH3COCH3, C19H27N5O2S, Mr = 389.52) has been The crystal belongs to tetragonal space group I41 / a with a = 23.960 (4), b = 23.960 (4), c = 16.120 (5), V = 9254 , Z = 16, Dc = 1.118 g / cm3, m = 0.161 mm-1, F (000) = 3328, R = 0.0660 and wR = 0.1305 for 3878 unique reflections with 1653 observed ones (I> 2 (I)). The intermolecular hydrogen bond between N (3) H (3B) ... O (1), N (5) H (5A) ... S (1) and N (4) H