Kavitha Channappa N, Kaur Manpreet, Anderson Brian J, Jasinski Jerry P, Yathirajan H S
Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.
Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA.
Acta Crystallogr Sect E Struct Rep Online. 2014 Feb 12;70(Pt 3):o283-4. doi: 10.1107/S1600536814002037. eCollection 2014 Mar 1.
In the title salt {systematic name: 1-[(1,3-benzodioxol-5-yl)meth-yl]piperazin-1-ium 4-chloro-benzoate}, C12H17N2O2 (+)·C7H4ClO2 (-), the piperazine ring adopts a slightly disordered chair conformation. The dioxole ring is in a flattened envelope conformation with the methyl-ene C atom forming the flap. The relative orientation of the piperonyl ring system and the piperazine rings is reflected in the N-C-C C torsion angle of 132.3 (1)°. In the anion, the mean plane of the carboxyl-ate group is twisted from that of the benzene ring by 14.8 (9)°. In the crystal, the components are linked by N-H⋯O and weak C-H⋯O hydrogen bonds, forming chains along [010].
在标题盐{系统名称:1-[(1,3-苯并二氧杂环戊烯-5-基)甲基]哌嗪-1-鎓4-氯苯甲酸盐},C₁₂H₁₇N₂O₂(+)·C₇H₄ClO₂(-)中,哌嗪环呈略微无序的椅式构象。二氧杂环戊烯环呈扁平的信封式构象,亚甲基C原子形成翼片。胡椒基环系统与哌嗪环的相对取向通过132.3 (1)°的N-C-C-C扭转角反映出来。在阴离子中,羧酸盐基团的平均平面与苯环的平均平面扭转了14.8 (9)°。在晶体中,各组分通过N-H⋯O和弱C-H⋯O氢键相连,沿[010]形成链状结构。