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Crystal structure of 9,20-dimethyl-1,8,12,19-tetra­aza­tetra­cyclo­[17.3.1.0(2,7).0(13,18)]tricosane dihydrate from synchrotron X-ray data

The structure of the title compound, C(21)H(40)N(4)·2H(2)O, has been determined from synchrotron X-ray radiation data. The asymmetric unit comprises one 12-membered macropolycycle and two lattice water mol­ecules. The macropolycycle contains two cyclo­hexane rings and one 1,3-di­aza­cyclo­hexane rin...

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Detalles Bibliográficos
Autores principales: Moon, Dohyun, Choi, Jong-Ha
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5347061/
https://www.ncbi.nlm.nih.gov/pubmed/28316816
http://dx.doi.org/10.1107/S2056989017002444
Descripción
Sumario:The structure of the title compound, C(21)H(40)N(4)·2H(2)O, has been determined from synchrotron X-ray radiation data. The asymmetric unit comprises one 12-membered macropolycycle and two lattice water mol­ecules. The macropolycycle contains two cyclo­hexane rings and one 1,3-di­aza­cyclo­hexane 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 intra­molecular N—H⋯N hydrogen bond helps to stabilize the mol­ecular conformation while medium-strength inter­molecular N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds involving the lattice water mol­ecules connect the components into a three-dimensional network.