Crystal structure of 9,20-dimethyl-1,8,12,19-tetra-aza-tetra-cyclo-[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data.
The structure of the title compound, C21H40N4·2H2O, has been determined from synchrotron X-ray radiation data. The asymmetric unit comprises one 12-membered macropolycycle and two lattice water mol-ecules. The macropolycycle contains two cyclo-hexane rings and one 1,3-di-aza-cyclo-hexane ring, all in chair conformations. The C-N and C-C bond lengths are in the ranges 1.4526 (16)-1.4786 (17) and 1.517 (2)-1.5414 (17) Å, respectively. One intra-molecular N-H⋯N hydrogen bond helps to stabilize the mol-ecular conformation while medium-strength inter-molecular N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds involving the lattice water mol-ecules connect the components into a three-dimensional network.
Pohang Accelerator Laboratory, POSTECH, Pohang 37673, Republic of Korea.
Dohyun
D
Moon
Department of Chemistry, Andong National University, Andong 36729, Republic of Korea.
Jong-Ha
JH
Choi
1,3-di­aza­cyclo­hexane ring; crystal structure; hydrogen bonds; macropolycycle; synchrotron radiation