Carvedilol dihydrogen phosphate propan-2-ol solvate from powder diffraction data

Vladimir V Chernyshev,Yurii A Velikodny,Sergei Yu Kukushkin

doi:10.1107/s1600536810005349

Vladimir V Chernyshev, Yurii A Velikodny + Show 1 more

Open Access

https://doi.org/10.1107/s1600536810005349

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Abstract

In the cation of the title compound, C24H27N2O4 +·H2PO4 −·C3H8O [systematic name: 3-(9H-carbazol-4-yloxy)-2-hydroxy-N-[2-(2-methoxyphenoxy)ethyl]propan-1-aminium dihydrogen phosphate propan-2-ol solvate], the mean planes of the tricyclic carbazole system and the benzene ring form a dihedral angle of 42.00 (16)°. In the crystal structure, classical intermolecular O—H⋯O and N—H⋯O hydrogen bonds link the cations, anions and solvent molecules into layers parallel to the ac plane.

Highlights

Background functionChebyshev polynomial up to the 5th orderPreferred orientation correction: March-Dollase (Dollase, 1986); direction of preferred orientation 001, texture parameter r = 0.978(4)
The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry
An approximate treatment of cell esds is used for estimating esds involving l.s. planes

Summary

Data collection

Carvedilol dihydrogen phosphate propan-2-ol solvate from powder diffraction data. H-atom parameters constrained a Department of Chemistry, Moscow State University, 119991 Moscow, Russian. 0.020; wR factor = 0.026; data-to-parameter ratio = 44.5. In the cation of the title compound, C24H27N2O4+H2PO4C3H8O [systematic name: 3-(9H-carbazol-4-yloxy)-2-hydroxyN-[2-(2-methoxyphenoxy)ethyl]propan-1-aminium dihydrogen phosphate propan-2-ol solvate], the mean planes of the tricyclic carbazole system and the benzene ring form a dihedral angle of 42.00 (16). Classical intermolecular O—H O and N—H O hydrogen bonds link the cations, anions and solvent molecules into layers parallel to the ac plane. Data collection: G670 Imaging Plate Guinier Camera Software (Huber, 2002); cell refinement: MRIA (Zlokazov & Chernyshev, 1992); data reduction: G670 Imaging Plate Guinier Camera Software; method used to solve structure: simulated annealing (Zhukov et al., 2001); program(s) used to refine structure: MRIA; molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: MRIA and SHELXL97 (Sheldrick, 2008)

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Crystal data

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