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4-[3,5-Bis(2-hy-droxy-phen-yl)-1H-1,2,4-triazol-1-yl]benzoic acid dimethyl-formamide monosolvate.

ABSTRACT: In the mol-ecule of deferasirox dimethyl-formamide solvate, C(21)H(15)N(3)O(4)·C(3)H(7)NO, the central 1,2,4-triazole ring is tilted with respect to the benzoic acid and one of the 2-hy-droxy-phenyl units but coplanar with the other 2-hy-droxy-phenyl group, as indicated by the dihedral angles of 33.69?(9), 72.57?(8) and 5.18?(9)°, respectively. Intra-molecular O-H?N hydrogen bonds generate an S(6) ring motif. In the crystal, deferasirox mol-ecules are linked by O-H?N hydrogen bonds and weak C-H?O inter-actions into chains along the c axis. The dimethyl-formamide solvent mol-ecules are located between the deferasirox chains and are linked to the deferasirox mol-ecules by O-H?O hydrogen bonds and weak C-H?O inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3297861 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

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4-[3,5-Bis(2-hy-droxy-phen-yl)-1H-1,2,4-triazol-1-yl]benzoic acid dimethyl-formamide monosolvate.

Fun Hoong-Kun HK Chantrapromma Suchada S Dayananda A S AS Yathirajan H S HS Thomas Saji S

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

In the mol-ecule of deferasirox dimethyl-formamide solvate, C(21)H(15)N(3)O(4)·C(3)H(7)NO, the central 1,2,4-triazole ring is tilted with respect to the benzoic acid and one of the 2-hy-droxy-phenyl units but coplanar with the other 2-hy-droxy-phenyl group, as indicated by the dihedral angles of 33.69 (9), 72.57 (8) and 5.18 (9)°, respectively. Intra-molecular O-H⋯N hydrogen bonds generate an S(6) ring motif. In the crystal, deferasirox mol-ecules are linked by O-H⋯N hydrogen bonds and weak C-H⋯ ...[more]

PMID: 22412664

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