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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.

ABSTRACT: 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.

SUBMITTER: Moon D 

PROVIDER: S-EPMC5347061 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of 9,20-dimethyl-1,8,12,19-tetra-aza-tetra-cyclo-[17.3.1.0<sup>2,7</sup>.0<sup>13,18</sup>]tricosane dihydrate from synchrotron X-ray data.

Moon Dohyun D   Choi Jong-Ha JH  

Acta crystallographica. Section E, Crystallographic communications 20170217 Pt 3

The structure of the title compound, C<sub>21</sub>H<sub>40</sub>N<sub>4</sub>·2H<sub>2</sub>O, 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  ...[more]

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