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Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms.

ABSTRACT: Di-tert-butyl N,N'-{[13,15,28,30,31,33-hexa-ethyl-3,10,18,25,32,34-hexa-aza-penta-cyclo-[25.3.1.1^5,8.1^12,16.1^20,23]tetra-triaconta-1(31),3,5,7,9,12(33),13,15,18,20,22,24,27,29-tetra-deca-ene-14,29-di-yl]bis-(methyl-ene)}dicarbamate methanol disolvate, C₅₂H₇₂N₈O₄·2CH₃OH, was found to crystallize in the space group P2₁/c with one half of the macrocycle (host) and one mol-ecule of solvent (guest) in the asymmetric unit of the cell, i.e. the host mol-ecule is located on a crystallographic symmetry center. Within the 1:2 host-guest complex, the solvent mol-ecules are accommodated in the host cavity and held in their positions by O-H⋯N and N-H⋯O bonds, thus forming ring synthons of graph set R ₂ ²(7). The connection of the 1:2 host-guest complexes is accomplished by C-H⋯O, C-H⋯N and C-H⋯π inter-actions, which create a three-dimensional supra-molecular network.

SUBMITTER: Amrhein F

PROVIDER: S-EPMC8061102 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms.

Amrhein Felix F Schwarzer Anke A Mazik Monika M

Acta crystallographica. Section E, Crystallographic communications 20210205 Pt 3

Di-tert-butyl N,N'-{[13,15,28,30,31,33-hexa-ethyl-3,10,18,25,32,34-hexa-aza-penta-cyclo-[25.3.1.15,8.112,16.120,23]tetra-triaconta-1(31),3,5,7,9,12(33),13,15,18,20,22,24,27,29-tetra-deca-ene-14,29-di-yl]bis-(methyl-ene)}dicarbamate methanol disolvate, C52H72N8O4·2CH3OH, was found to crystallize in the space group P21/c with one half of the macrocycle (host) and on ...[more]

PMID: 33953942

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