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Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)meth-yl]sulfan-yl}phenol.

ABSTRACT: In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40?(5)° with that of the triazole group. In the crystal, mol-ecules are linked by O-H?N hydrogen bonds involving the phenol -OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C-H?N hydrogen-bond inter-actions. Aromatic ?-? stacking [centroid-centroid separation = 3.556?(1)?Å] between the triazole rings links the layers into a three-dimensional network.

SUBMITTER: Zhang YL

PROVIDER: S-EPMC4257201 | BioStudies | 2014-01-01T00:00:00Z

REPOSITORIES: biostudies

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5-(4-Hexyl-1H-1,2,3-triazol-1-yl)-2,1,3-benzoxadiazole.

Project description:The title compound, C(14)H(17)N(5)O, a 1,2,3-triazole derivative of benzoxadiazole (C(14)H(17)N(5)O), was synthesized via Cu-catal-ysed azide-alkyne cyclo-addition (CuAAC) from the corres-ponding n-octyne and 4-azido-benzoxadiazole. The benz-oxa-diazole and triazole rings show a roughly planar orientation [dihedral angle between the ring planes = 12.18?(5)°]. The alkane chain adopts a zigzag conformation, which deviates from the central triazole ring by 20.89?(6)°. These two torsion angles result in an overall twist to the structure, with a dihedral angle of 32.86?(7)° between the benzoxadiazole group and the hexyl chain. The crystal structure features C-H?N hydrogen bonds leading to chains propagating along [2-10] and offset parallel stacking inter-actions of the triazole and benzoxadiazole rings. The centroid of the extended ?-system formed by the benzoxadiazole and triazole rings (14 atoms total) was calculated; the centroid-centroid distance was 4.179?Å, interplanar separation was 3.243?Å, and the resulting offset was 2.636?Å.

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Crystal structure and Hirshfeld surface analysis of ethyl 2-{4-[(3-methyl-2-oxo-1,2-di-hydro-quinoxalin-1-yl)meth-yl]-1H-1,2,3-triazol-1-yl}acetate.

Project description:The mol-ecule of the title compound, C16H17N5O3, is build up from two fused six-membered rings linked to a 1,2,3-triazole ring, which is attached to an ethyl azido-acetate group. The di-hydro-qinoxalinone portion is planar to within 0.0512?(12)?Å and is oriented at a dihedral angle of 87.83?(5)° with respect to the pendant triazole ring. In the crystal, a combination of inter-molecular C-H?O and C-H?N hydrogen bonds together with slipped ?-stacking [centroid-centroid distance = 3.7772?(12)?Å] and C-H?? (ring) inter-actions lead to the formation of chains extending along the c-axis direction. Additional C-H?O hydrogen bonds link these chains into layers parallel to the bc plane and the layers are tied together by complementary ?-stacking [centroid-centroid distance = 3.5444?(12)?Å] inter-actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (44.5%), H?O/O?H (18.8%), H?N/N?H (17.0%) and H?C/C?H (10.4%) inter-actions.

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1000-01-01 | S-EPMC3629654 | BioStudies

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Project description:In the title mol-ecule, C(17)H(11)N(11), the five rings are almost coplanar [maxium deviation 0.1949?(1)?Å]. The dihedral angles between the two pyrazine rings and the two triazole rings are 1.52?(4) and 2.51?(5)°, respectively. The central pyridine ring forms dihedral angles of 5.57?(1) and 1.71?(1)° with the two triazole rings. The crystal packing consists of a three-dimensional network structure generated by inter-molecular N-H?N hydrogen bonds. The crystal structure is further consolidated by ?-? stacking [centroid-to-centroid distances 3.599?(10) and 4.769?(13)?Å].

2011-01-01 | S-EPMC3200783 | BioStudies

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Project description:In the title compound, C(8)H(8)N(4), the dihedral angle between the triazole ring [maximum deviation = 0.003?(1)?Å] and the benzene ring is 34.57?(7)°. In the crystal, mol-ecules are linked into sheets lying parallel to the ac plane via inter-molecular N-H?N and C-H?N hydrogen bonds. Aromatic ?-? [centroid-centroid distance = 3.6750?(8)?Å] stacking and N-H?? inter-actions are also observed.

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Project description:In the mol-ecule of the title compound, C(18)H(19)N(3)O(3), the triazole ring is oriented with respect to the 3-methoxy-phenyl and 2-methoxy-phenyl rings at dihedral angles of 11.79?(3) and 89.22?(3)°, respectively. The dihedral angle between the two benzene rings is 85.95?(3)°. In the crystal structure, inter-molecular O-H?N and C-H?O hydrogen bonds link the mol-ecules. There is a ?-? contact between the triazole and 3-methoxy-phenyl rings [centroid-centroid distance = 3.916?(3)?Å]. There is a ?-? contact between the triazole and one of the 3-methoxy-phenyl rings [centroid-centroid distance = 3.916?(3)?Å ]. C-H?? contacts are also found between the benzene ring and the methyl groups of their 3-methoxy-substituents.

2008-01-01 | S-EPMC2959665 | BioStudies

3-[(4-Phen-oxy-phen-yl)sulfan-yl]-5-phenyl-1H-1,2,4-triazole.

Project description:The title compound, C20H15N3OS, is V-shaped. In the 4-phen-oxy-phenyl group, the two rings are inclined to one another by 74.52?(13)°. These rings are inclined to the triazole ring by 72.20?(15) and 72.30?(15)°, respectively. The phenyl ring is inclined to the triazole ring by 10.85?(12)°. In the crystal, mol-ecules are linked via N-H?N hydrogen bonds, forming chains propagating along [010]. These chains are linked via pairs of C-H?S hydrogen bonds, forming sheets lying parallel to the ac plane.

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Project description:In the title compound, C(15)H(12)N(4)O(2), the dihedral angle between the planes of the nicotino-yloxy fragment and triazole ring is 88.61?(5)°. The dihedral angle between the planes of triazole and benzene rings is 16.54?(11)°. The crystal structure is stabilized by inter-molecular C-H?N, C-H?O and C-H??(triazole) hydrogen bonds and aromatic ?-? stacking inter-actions between the benzene and triazole rings [centroid-centroid distance = 3.895?(1)?Å].

2010-01-01 | S-EPMC3007003 | BioStudies

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