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Rac-3-{4-[(4-Nitro-benzyl-idene)amino]-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

ABSTRACT: In the title mol-ecule, C(30)H(23)N(5)O(3)S, the 1,2,4-triazole ring is approximately planar (r.m.s. deviation = 0.006?Å), and forms dihedral angles of 66.0?(2), 65.1?(2), 30.1?(2) and 28.1?(2)° with the four phenyl rings. The phenyl ring of the benzyl group directly attached to the triazole ring is almost perpendicular to the nitro-phenyl ring, making a dihedral angle of 84.9?(2)°.

SUBMITTER: Wang W

PROVIDER: S-EPMC3201282 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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rac-3-{4-[(4-Nitro-benzyl-idene)amino]-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Wang Wei W Gao Yan Y Xu Chao C Wu Wen-Peng WP Liu Qing-Lei QL

Acta crystallographica. Section E, Structure reports online 20110930 Pt 10

In the title mol-ecule, C(30)H(23)N(5)O(3)S, the 1,2,4-triazole ring is approximately planar (r.m.s. deviation = 0.006 Å), and forms dihedral angles of 66.0 (2), 65.1 (2), 30.1 (2) and 28.1 (2)° with the four phenyl rings. The phenyl ring of the benzyl group directly attached to the triazole ring is almost perpendicular to the nitro-phenyl ring, making a dihedral angle of 84.9 (2)°. ...[more]

PMID: 22058798

Similar Datasets

rac-3-{4-[(Furan-2-ylmethyl-idene)-amino]-3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(23)H(20)N(4)O(2)S, the triazole ring forms dihedral angles of 150.3?(2), 77.3?(2) and 77.6?(2)°, respectively, with the furan ring and the phenyl rings. The furan ring is almost perpendicular to the central phenyl ring, making a dihedral angle of 86.0?(3)°.

| S-EPMC3201430 | biostudies-literature

rac-3-{4-[(2-Hy-droxy-benzyl-idene)amino]-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:In the title compound, C(30)H(24)N(4)O(2)S, the four phenyl rings of the substituent groups make dihedral angles of 88.1?(2), 81.0?(2), 21.4?(2) and 44.6?(2)° with the triazole group. An intra-molecular hy-droxy-imino O-H?N hydrogen bond results in the formation of an approximately planar (r.m.s deviation = 0.0230?Å) six-membered ring.

| S-EPMC3201224 | biostudies-literature

3-[3-Methyl-4-(4-nitro-benzyl-idene-amino)-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-1,3-diphenyl-propan-1-one dichloro-methane monosolvate.

Project description:In the title compound, C(25)H(21)N(5)O(3)S·CH(2)Cl(2), the dichloro-methane solvent mol-ecule is disordered over four positions, with an occupancy ratio of 0.271?(3):0.3884?(18):0.298?(2):0.0424?(15). The 1,2,4-triazole ring makes dihedral angles of 47.3?(2)/87.3?(2) and 3.6?(2)° with the phenyl and nitro-phenyl rings, respectively. An intra-molecular C-H?S hydrogen bond results in the formation of an almost planar six-membered ring [r.m.s. derivation = 0.0051?(2)?Å]. Inter-molecular C-H?O hydrogen bonding consolidates the structure.

| S-EPMC3247519 | biostudies-literature

3-[4-(2-Chloro-benzyl-idene-amino)-3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(25)H(21)ClN(4)OS, the triazole ring forms dihedral angles of 47.9?(2), 84.5?(2) and 3.9?(2)° with the two phenyl rings and the chloro-phenyl ring, respectively. The chloro-phenyl ring, the triazole ring and the conjugative linker between the two aromatic rings are nearly coplanar with an r.m.s. deviation of 0.0483?(2)?Å and a maximum deviation of 0.0911?(2)?Å.

| S-EPMC3200689 | biostudies-literature

3-{4-[(4-Meth-oxy-benzyl-idene)amino]-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(31)H(26)N(4)O(2)S, the phenyl ring attached to the 1,2,4-triazole ring forms dihedral angles of 65.4?(2), 63.4?(2) and 62.2?(2)° with the other three rings. The 1,2,4-triazole ring makes dihedral angles of 78.0?(2), 87.9?(2), 24.9?(2) and 62.8?(2)° with three phenyl rings and the methoxyphenyl ring.

| S-EPMC3200732 | biostudies-literature

3-[3-Methyl-4-(3-nitro-benzyl-idene-amino)-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(25)H(21)N(5)O(3)S, the triazole ring forms dihedral angles of 21.4?(2), 61.4?(2) and 102.4?(2)° with the nitro-phenyl and two phenyl rings, respectively. In the crystal, weak C-H?O hydrogen bonds and ?-? inter-actions between the benzene rings from neighbouring mol-ecules [with a centroid-centroid distance of 3.571?(3)?Å] consolidate the crystal packing.

| S-EPMC3200841 | biostudies-other

3-{4-[(2-Hy-droxy-benzyl-idene)amino]-3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:There are two crystallographically independent mol-ecules (A and B) in the asymmetric unit of the title compound, C(25)H(22)N(4)O(2)S, with almost identical mol-ecular conformations. The hy-droxy-phenyl ring plane and the 1,2,4-triazole ring form dihedral angles of 17.1?(2) and 7.4?(2)° in A and B, respectively. The dihedral angles between 1,2,4-triazole ring and the other two phenyl rings are 89.6?(3) and 83.3?(2)° in mol-ecule A, and 89.2?(3) and 82.2?(2)° in mol-ecule B. One intra-molecular O-H?N hydrogen bond is present in each mol-ecule. Weak inter-molecular C-H?O hydrogen bonds consolidate the crystal packing.

| S-EPMC3200874 | biostudies-other

3-(4-Amino-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl)-3-(2-chloro-phen-yl)-1-phenyl-propan-1-one.

Project description:In the title mol-ecule, C(23)H(19)ClN(4)OS, the 1,2,4-triazole ring forms dihedral angles of 46.5?(2), 87.4?(2) and 80.9?(2)?Å with the three six-membered rings. Weak inter-molecular N-H?S and C-H?O hydrogen bonds consolidate the crystal packing.

| S-EPMC3152103 | biostudies-literature

3-(4-Amino-3-ethyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl)-3-(2-chloro-phen-yl)-1-phenyl-propan-1-one.

Project description:In the title mol-ecule, C(19)H(19)ClN(4)OS, the 1,2,4-triazole ring forms dihedral angles of 86.0?(2) and 65.6?(2)° with the phenyl and chloro-phenyl rings, respectively. In the crystal, inter-molecular N-H?S and N-H?O hydrogen bonds link mol-ecules into centrosymmetric dimers, which are further linked into chains in [001] via weak C-H?? inter-actions.

| S-EPMC3212312 | biostudies-literature

N-[(4-Amino-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-3-yl)meth-yl]-4-methyl-benzamide.

Project description:In the title compound, C(11)H(13)N(5)OS, the dihedral angle between the triazole ring and the benzene ring is 84.21?(7)°. The amino group adopts a pyramidal configuration. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular structure and generates an S(8) ring. In the crystal, mol-ecules are linked by inter-molecular N-H?O, N-H?S, N-H?N and C-H?S hydrogen bonds into layers lying parallel to the bc plane. The crystal structure is further stabilized by aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.3330?(7)?Å].

| S-EPMC2983242 | biostudies-literature

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