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Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di-hydroxy-benzoate propan-2-ol monosolvate.

ABSTRACT: The asymmetric unit of the title salt, C17H21N4S+·C7H5O4 -·C3H7OH, consists of an olanzapinium cation, an independent 2,5-di-hydroxy-benzoate anion and a solvent isopropyl alcohol mol-ecule. The central seven-membered heterocycle is in a boat conformation, while the piperazine ring displays a distorted chair conformation. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 52.58?(19)°. In the crystal, the anions and cations are connected by N-H?O and O-H?O hydrogen bonds, forming a three-dimensional network.

SUBMITTER: Natchimuthu V

PROVIDER: S-EPMC7336797 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di-hydroxy-benzoate propan-2-ol monosolvate.

Natchimuthu V V Sharmila N N Ravi S S

Acta crystallographica. Section E, Crystallographic communications 20200630 Pt 7

The asymmetric unit of the title salt, C17H21N4S+·C7H5O4 -·C3H7OH, consists of an olanzapinium cation, an independent 2,5-di-hydroxy-benzoate anion and a solvent isopropyl alcohol mol-ecule. The central seven-membered heterocycle is in a boat conformation, while the piperazine ring displays a distorted chair conformation. The dihedral angle between the benzene and thiene rings flanking t ...[more]

PMID: 32695474

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