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Crystal structure of rac-4-[2-(tert-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol benzoate.

ABSTRACT: The title salt, C₁₃H₂₂NO₃⁺·C₇H₅O₂^-, comprises one salbutamol cation {sys-tematic name: 4-[2-(tert-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol} and a benzoate anion. The cation shows disorder of the hy-droxy group [occupancy ratio 0.738?(3):0.262?(3)] at the stereogenic C atom. The non-planar benzoate anion [the dihedral angle between the benzene ring and the carboxyl group is 11.30?(8)°] is linked to the salbutamol cation by a medium-strength O-H?O hydrogen bond. Other inter-molecular O-H?O and N-H?O hydrogen bonds of weaker nature give rise to [001] chains.

SUBMITTER: Liu W

PROVIDER: S-EPMC5588574 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of rac-4-[2-(tert-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol benzoate.

Liu Wenju W Chen Qiliang Q Yu Linda L

Acta crystallographica. Section E, Crystallographic communications 20170811 Pt 9

The title salt, C13H22NO3+·C7H5O2-, comprises one salbutamol cation {sys-tematic name: 4-[2-(tert-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol} and a benzoate anion. The cation shows disorder of the hy-droxy group [occupancy ratio 0.738 (3):0.262 (3)] at the stereogenic C atom. The non-planar benzoate anion [the dihedral angle between the benzene ring and the carboxyl group is 11.30 ...[more]

PMID: 28932468

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