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Rac-4-[4-Cyano-2-(hy-droxy-meth-yl)phen-yl]-4-(4-fluoro-phen-yl)-4-hy-droxy-N,N-dimethyl-butanaminium hemifumarate.

ABSTRACT: In the title salt, C(20)H(24)FN(2)O(2) (+)·0.5C(4)H(2)O(4) (2-), the fumarate anion is located on an inversion centre. In the cation, the two benzene rings are nearly perpendicular to each other, making a dihedral angle of 87.41?(10)°. The cation is linked to the anion by a bifurcated N-H?O hydrogen bond. Classical O-H?O and weak C-H?F hydrogen bonding is also present in the crystal structure. Three C atoms of the N,N-dimethyl-butanaminium moiety are disordered over two sites with refined site occupancies of 0.466?(14) and 0.534?(14).

SUBMITTER: Wang EJ

PROVIDER: S-EPMC3051490 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

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rac-4-[4-Cyano-2-(hy-droxy-meth-yl)phen-yl]-4-(4-fluoro-phen-yl)-4-hy-droxy-N,N-dimethyl-butanaminium hemifumarate.

Wang En-Ju EJ Chen Guang-Ying GY

Acta crystallographica. Section E, Structure reports online 20110108 Pt 2

In the title salt, C(20)H(24)FN(2)O(2) (+)·0.5C(4)H(2)O(4) (2-), the fumarate anion is located on an inversion centre. In the cation, the two benzene rings are nearly perpendicular to each other, making a dihedral angle of 87.41 (10)°. The cation is linked to the anion by a bifurcated N-H⋯O hydrogen bond. Classical O-H⋯O and weak C-H⋯F hydrogen bonding is also present in the crystal structure. Three C atoms of the N,N-dimethyl-butanaminium moiety are disordered over two sites with refined site o ...[more]

PMID: 21522976

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