Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K

被引:0
作者
Kumar, Haleyur G. Anil [1 ]
Kumar, Thaluru M. Mohan [2 ]
Divakara, Thayamma R. [3 ]
Geetha, Doreswamy [4 ]
Yathirajan, Hemmige S. [4 ]
Parkin, Sean [5 ]
机构
[1] PES Univ, Dept Sci & Humanities, BSK 3 Stage, Bengaluru 560085, India
[2] Amrita Vishwa Vidyapeetham, Dept Chem, Amrita Sch Engn, Bengaluru 560035, India
[3] T John Inst Technol, Bengaluru 560083, India
[4] Univ Mysore, Dept Studies Chem, Mysuru 570006, India
[5] Univ Kentucky, Dept Chem, Lexington, KY 40506 USA
来源
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2023年 / 79卷
基金
美国国家科学基金会;
关键词
crystal structure; aniline derivative; anilinium salt; hydrogen bonding;
D O I
10.1107/S2056989023007223
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
The crystal structure and a Hirshfeld surface analysis of the substituted anilinium salt 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate, C8H14N2O+center dot 2Cl(-)center dot H2O, at low temperature (90 K) are presented. The organic cation is essentially planar: the r.m.s. deviation of its non-hydrogen atoms (aside from the two methyl groups) is 0.0045 angstrom. The methyl carbons are 1.3125 (12) angstrom and 1.1278 (12) angstrom either side of the mean plane. The crystal packing involves extensive hydrogen bonding of types O-H center dot center dot center dot Cl, N-H center dot center dot center dot Cl, N-H center dot center dot center dot O-W, and O-W-H-W center dot center dot center dot Cl (where W = water), which arrange into chains of R-4(2)(12) motifs that combine to form corrugated layers parallel to (10 (1) over bar). Atom-atom contacts for the cation primarily involve hydrogen, leading to the most abundant coverage percentages being 51.3% (H center dot center dot center dot H), 23.0% (H center dot center dot center dot Cl), 12.9% (H center dot center dot center dot O), and 9.7% (C center dot center dot center dot H).
引用
收藏
页码:827 / +
页数:8
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