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1-{(1Z)-1-[6-(4-Chloro-phen-oxy)hex-y-l-oxy]-1-(2,4-difluoro-phen-yl)prop-1-en-2-yl}-1H-1,2,4-triazol-4-ium nitrate.

ABSTRACT: In the title compound, C(23)H(25)ClF(2)N(3)O(2) (+)·NO(3) (-), the triazole ring makes dihedral angles of 60.9?(4) and 25.0?(3)° with the 6-chloro-phenyl and 2,4-difluoro-phenyl rings, respectively. The mol-ecule adopts a Z configuration about the C=C double bond. In the crystal, the cations and anions are linked by N-H?O hydrogen bonds and weak C-H?O inter-actions.

SUBMITTER: Wan WQ

PROVIDER: S-EPMC3201488 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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1-{(1Z)-1-[6-(4-Chloro-phen-oxy)hex-y-l-oxy]-1-(2,4-difluoro-phen-yl)prop-1-en-2-yl}-1H-1,2,4-triazol-4-ium nitrate.

Wan Wen-Qian WQ Wang Kai K Hu Yong-Hong YH Shen Fei F Yang Wen-Ge WG

Acta crystallographica. Section E, Structure reports online 20110914 Pt 10

In the title compound, C(23)H(25)ClF(2)N(3)O(2) (+)·NO(3) (-), the triazole ring makes dihedral angles of 60.9 (4) and 25.0 (3)° with the 6-chloro-phenyl and 2,4-difluoro-phenyl rings, respectively. The mol-ecule adopts a Z configuration about the C=C double bond. In the crystal, the cations and anions are linked by N-H⋯O hydrogen bonds and weak C-H⋯O inter-actions. ...[more]

PMID: 22058762

Similar Datasets

1-{(Z)-1-[3-(4-Bromo-phen-oxy)prop-oxy]-1-(2,4-difluoro-phen-yl)prop-1-en-2-yl}-1H-1,2,4-triazol-4-ium nitrate.

Project description:In the title mol-ecular salt, C(20)H(19)BrF(2)N(3)O(2) (+)·NO(3) (-), the N atom at position 4 of the heterocyclic ring is protonated. The triazole ring makes dihedral angles of 96.6?(4) and 54.4?(3)° with the 4-bromo-phenyl and 2,4-difluoro-phenyl rings, respectively, and the mol-ecule adopts a Z conformation about the C=C double bond. In the crystal, cations and anions are linked by N-H?O and C-H?O hydrogen bonds.

| S-EPMC3393281 | biostudies-literature

1-{(1Z)-1-[3-(2,4-Dichloro-phen-oxy)prop-oxy]-1-(2,4-difluoro-phen-yl)prop-1-en-2-yl}-1H-1,2,4-triazole.

Project description:In the title compound, C(20)H(17)Cl(2)F(2)N(3)O(2), the triazole ring makes dihedral angles of 28.0 (3) and 72.5 (2)° with the 2,4-dichloro-pheny and 2,4-difluoro-phenyl rings, respectively, and the mol-ecule adopts a Z-conformation about the C=C double bond. In the crystal, C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules.

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Project description:The asymmetric unit of the title compound, C(12)H(9)F(2)N(3)O, contains two independent mol-ecules (A and B) in which the benzene and cyclo-propane rings form dihedral angles of 33.0?(1) and 29.7?(1)°, respectively. In the crystal, weak inter-molecular C-H?O hydrogen bonds link alternating A and B mol-ecules into chains along [010].

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(Z)-1-(2,4-Difluoro-phen-yl)-3-(4-fluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(17)H(10)F(3)N(3)O, the C=C bond connecting the triazole ring and 4-fluoro-phenyl groups adopts a Z conformation. The triazole ring forms dihedral angles of 15.3?(1) and 63.5?(1)°, with the 2,4-difluoro-substituted and 4-fluoro-substituted benzene rings, respectively. The dihedral angle between the two benzene rings is 51.8?(1)°.

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(Z)-3-(4-Chloro-phen-yl)-1-(2,4-difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(17)H(10)ClF(2)N(3)O, contains three independent mol-ecules. In each mol-ecule, the C=C bond has a cis conformation with respect to the triazole and chloro-phenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chloro-phenyl benzene rings, respectively, are 20.10?(14) and 73.22?(15), 25.31?(15) and 84.44?(15), and 16.44?(13) and 61.72?(14)° in the three mol-ecules while the dihedral angles between the benzene rings are 66.54?(13), 85.82?(12) and 58.37?(12)°.

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(Z)-1-(2,4-Difluoro-phen-yl)-3-phenyl-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(17)H(11)F(2)N(3)O, the triazole ring makes dihedral angles of 83.00?(5) and 16.63?(5)°, respectively, with the phenyl and benzene rings. Weak inter-molecular C-H?F and C-H?N inter-actions contribute to the crystal packing.

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1-(2,4-Difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanol.

Project description:In the title compound, C(10)H(9)F(2)N(3)O, the dihedral angle between the rings is 22.90?(4)°. In the crystal, C-H?F and O-H?N hydrogen bonds link the mol-ecules into chains along [010].

| S-EPMC3275188 | biostudies-literature

1-(2,4-Difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanol.

Project description:In the title compound, C(10)H(9)F(2)N(3)O, the dihedral angle between the mean planes of the triazole and benzene rings is 20.6?(2)°. In the crystal, mol-ecules are linked by strong O-H? N hydrogen bonds into chains with graph-set notation C(9) along [100]. Weak C-H?N and C-H?F inter-actions are also observed.

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(Z)-1-(2,4-Difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone oxime.

Project description:In the title compound, C(10)H(8)F(2)N(4)O, the dihedral angle between the rings is 65.4 (1)°. In the crystal, inter-molecular O-H⋯N and C-H⋯F hydrogen bonds link the mol-ecules in a stacked arrangement along the a and c axes, respectively.

| S-EPMC3239095 | biostudies-literature

1-[4-(Difluoro-meth-oxy)phen-yl]-N-(3,4-dimeth-oxy-phen-yl)-1H-1,2,4-triazole-3-carboxamide.

Project description:Two crystallographically independent mol-ecules, A and B, with similar conformations are present in the asymmetric unit of the title compound, C(18)H(16)F(2)N(4)O(4). In mol-ecule A, the plane of the 1,2,4-triazole ring is tilted relative of the 4-difluoro-meth-oxy-substituted and the 3,4-dimeth-oxy-substituted benzene rings by 6.5 (2) and 16.4 (1)°, respectively. The -CHF(2) group is twisted away from the plane of the benzene ring, with a dihedral angle between the O-C bond of the OCHF(2) group and the plane of the adjacent phenyl ring of 38.6 (3)°. The corresponding parameters for mol-ecule B are 7.7 (1), 9.5 (2) and 25.2 (2)°. In both mol-ecules, the conformations are stabilized by intra-molecular N-H⋯N and C-H⋯O hydrogen bonds. There are also C-H⋯π contacts between the methyl groups and the benzene rings, and π-π stacking inter-actions between the benzene rings of adjacent parallel A mol-ecules [centroid-centroid distance = 3.8942 (17) Å]. π-π inter-actions are also observed between the triazole ring and one of the benzene rings of parallel B mol-ecules [centroid-centroid distance = 3.7055 (16) Å].

| S-EPMC3007844 | biostudies-literature

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