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4-({[6-(4-Chloro-benz-yl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acetyl)-3-phenyl-sydnone.

ABSTRACT: In the title syndone (1,2,3-oxadiazol-3-ylium-5-olate) compound, C(21)H(16)ClN(5)O(4)S, the dihedral angle between the benzene and oxadiazole rings is 55.62?(11)° and that between the triazine and the chloro-substituted phenyl rings is 82.45?(9)°. There is an intra-molecular C-H?S hydrogen bond, which generates an S(5) ring motif. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(20) loops. The dimers are connected by C-H?N and C-H?O hydrogen bonds.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3099780 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

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4-({[6-(4-Chloro-benz-yl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acetyl)-3-phenyl-sydnone.

Fun Hoong-Kun HK Hemamalini Madhukar M Nithinchandra Kalluraya Balakrishna B

Acta crystallographica. Section E, Structure reports online 20110309 Pt 4

In the title syndone (1,2,3-oxadiazol-3-ylium-5-olate) compound, C(21)H(16)ClN(5)O(4)S, the dihedral angle between the benzene and oxadiazole rings is 55.62 (11)° and that between the triazine and the chloro-substituted phenyl rings is 82.45 (9)°. There is an intra-molecular C-H⋯S hydrogen bond, which generates an S(5) ring motif. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R(2) (2)(20) loops. The dimers are connected by C-H⋯N and C-H⋯O hydrogen bonds. ...[more]

PMID: 21754104

Similar Datasets

4-({[4-Amino-6-(p-bromo-benz-yl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acet-yl)-3-phenyl-sydnone.

Project description:In the title compound, C(20)H(15)BrN(6)O(4)S [symstematic name: 4-({[4-amino-6-(p-bromo-benz-yl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acet-yl)-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate], the 4,5-dihydro-1,2,4-triazine ring is essentially planar [maximum deviation = 0.020?(1)?Å] and is inclined at dihedral angles of 89.06?(9), 82.21?(8) and 83.98?(8)° with respect to the oxadiazol-3-ium, phenyl and benzene rings. The oxadiazol-3-ium ring forms dihedral angles of 52.71?(9) and 8.77?(9)°, respectively, with the phenyl and benzene rings. In the crystal, the mol-ecules are linked via pairs of inter-molecular N-H?O hydrogen bonds, generating R(2) (2)(10) ring motifs and are further linked via inter-molecular N-H?N and weak C-H?O hydrogen bonds into infinite columns along [100].

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4-(2-{[4-Amino-6-(4-nitro-benz-yl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acet-yl)-3-phenyl-sydnone.

Project description:In the crystal, C(20)H(15)N(7)O(6)S, the dihedral angle between the oxadiazole and triazine rings is 86.94?(7)°. The oxadiazole ring makes a dihedral angle of 52.96?(8)° with the phenyl ring, while the triazine ring makes a dihedral angle of 82.08?(7)° with the benzene ring. In the structure, mol-ecules are linked by a pair of N-H?O hydrogen bonds, forming an inversion dimer. The dimers are further stacked along the a axis via N-H?N hydrogen bonds. Weak inter-molecular C-H?O inter-actions are also observed.

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Project description:In the title compound, C(13)H(15)N(3)O(3), the dihedral angle between the two aromatic ring is 51.06?(1)°. In the crystal, mol-ecules are connected by pairs of N-H?O hydrogen bonds into centrosymmetric dimers.

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N-(2-Chloro-phen-yl)-2-({5-[4-(methyl-sulfan-yl)benz-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfan-yl)acetamide.

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Methyl (Z)-3-({5-[(E)-(tert-butyl-amino)-methyl-idene]-4-oxo-4,5-dihydro-1,3-thia-zol-2-yl}sulfan-yl)prop-2-enoate.

Project description:In the title compound, C(12)H(16)N(2)O(3)S(2), the S-vinyl, and tert-butyl-enamine fragments make dihedral angles of 14.19 (2) and 0.85 (2)°, respectively, with the thia-zole ring. In the crystal, mol-ecules are linked into chains with graph-set motifs C(5) along [100] by C-H⋯O inter-actions. The mol-ecular conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond.

| S-EPMC3007924 | biostudies-literature

1,3-Bis(4-tert-butyl-benz-yl)-4,5-dihydro-imidazolium chloride monohydrate.

Project description:In the title compound, C(25)H(35)N(2) (+)·Cl(-)·H(2)O, the imidazolidine ring adopts a twisted conformation, with a pseudo-twofold axis passing through the N-C-N carbon and the opposite C-C bond. The N-C-N fragment of the imidazolidine ring shows some degree of both double- and single-bond character due to partial electron delocalization. One of the tert-butyl groups is disordered over two conformations with occupancies of 0.714?(8) and 0.286?(8). In the crystal, O-H?Cl and C-H?O hydrogen bonds help to establish the packing.

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2-(3-Chloro-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-5-yl)-2-methyl-propane-nitrile.

Project description:The title compound, C(19)H(17)ClN(4), was obtained from the reaction of 3-chloro-5,6-diphenyl-1,2,4-triazine with isobutyronitrile in the presence of lithium diisopropyl-amide as an unexpected product of covalent addition of isobutyronitrile carbanion to the C-5 atom of the 1,2,4-triazine ring. The 2,5-dihydro-1,2,4-triazine ring is essentially planar (r.m.s. deviation = 0.0059?Å) and the 5- and 6-phenyl substituents are inclined to its mean plane with dihedral angles of 89.97?(4) and 55.52?(5)°, respectively. Intra-molecular C-H?N inter-actions occur. In the crystal, mol-ecules related by a c-glide plane are linked into zigzag chains along [001] by N-H?N hydrogen bonds.

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4-(3,7-Dimethyl-4-oxo-4,5-dihydro-isoxazolo[4,5-d]pyridazin-5-yl)benzene-sulfonamide.

Project description:The nine-membered fused-ring system of the title pyridazine derivative, C(13)H(12)N(4)O(4)S, is approximately planar (r.m.s. deviation 0.027 Å), and the benzene ring of the phenyl-sulfamide substituent is aligned at 43.5 (1)° to the fused-ring system. The amine group of the sulfonamide substituent forms an N-H⋯O hydrogen bond to the ketonic O atom of two neigboring mol-ecules to generate a chain running along the c axis.

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4-Acetyl-3-(p-anis-yl)sydnone.

Project description:THE ASYMMETRIC UNIT OF THE TITLE COMPOUND [SYSTEMATIC NAME: 4-acetyl-3-(4-meth-oxy-phen-yl)-1,2,3-oxadiazol-3-ium-5-olate], C(11)H(10)N(2)O(4), contains four crystallographically independent mol-ecules. The 1,2,3-oxadiazole rings are almost planar [maximum deviations = 0.006?(3), 0.006?(3), 0.002?(3) and 0.009?(3)?Å] and form dihedral angles of 55.03?(14), 61.02?(13), 58.36?(14) and 53.79?(15)° with their attached benzene rings. In the crystal, inter-molecular C-H?O and C-H?N hydrogen bonds link the mol-ecules, forming sheets parallel to (011).

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