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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 |

REPOSITORIES: biostudies-literature

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Crystal structure of tetra-kis-(1-oxidopyridin-2-yl)methane methanol tetra-solvate.

Project description:The asymmetric unit of the title compound, C21H16N4O4·4CH3OH, consists of a quarter mol-ecule of tetra-kis-(1-oxidopyridin-2-yl)methane and one methanol solvent mol-ecule. In the crystal, the pyridine N-oxide derivative is located about a fourfold rotoinversion axis and exhibits S 4 symmetry along the c axis. An inter-molecular O-H?O hydrogen bond is observed between the O atom of the pyridine N-oxide and the OH group of the methanol. An inter-molecular C-H?O bond is also observed between adjacent pyridine N-oxide rings.

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| S-EPMC3588499 | biostudies-literature

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| S-EPMC2977324 | biostudies-literature

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| S-EPMC4257419 | biostudies-literature

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| S-EPMC5870162 | biostudies-literature

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