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(2E)-3-(4-Fluoro-phen-yl)-1-[5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazol-4-yl]prop-2-en-1-one.

ABSTRACT: With respect to the triazole ring in the title compound, C19H16FN3O, the p-tolyl ring is inclined [dihedral angle = 51.79?(11)°], whereas the chalcone residue is almost coplanar [O-C-C-N and C-C-C-C torsion angles = -178.71?(19) and 178.42?(18)°, respectively]. The conformation about the C=C bond [1.328?(3)?Å] is E, and the triazole methyl group and the carbonyl O atom are syn. In the crystal, centrosymmetrically related mol-ecules are connected by ?-? inter-actions between the triazole and p-tolyl rings [centroid-centroid distance = 3.6599?(12)?Å] and these are linked into a three-dimensional architecture by C-H?N and C-H?? inter-actions.

PROVIDER: S-EPMC3647839 | BioStudies | 2013-01-01T00:00:00Z

REPOSITORIES: biostudies

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5-Methyl-3-(3-methyl-phen-yl)-7-phenyl-1,2,4-triazolo[4,3-c]pyrimidine.

Project description:The title compound, C(19)H(16)N(4), is one of the few known 3,7-diaryl-1,2,4-triazolo[4,3-c]pyrimidines. The triazolopyrimidine unit is essentially planar (r.m.s. deviation = 0.048?Å). The phenyl ring and the heterocyclic core subtend a dihedral angle of only 15.09?(6)°, whereas the m-tolyl ring is twisted by 71.80?(6)° out of the plane of the triazole ring. Two C-H?N hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.7045?(8)?Å] stabilize the crystal packing.

2011-01-01 | S-EPMC3099827 | BioStudies

5-(4-Fluoro-phen-yl)-3-[5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazol-4-yl]-N-phenyl-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound, C26H23FN6S, the pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The thio-urea group is close to being coplanar with the pyrazole N atoms [N-N-C-S torsion angle = 176.78?(15)°], which allows for an intra-molecular N-H?N hydrogen bond; the connected triazole ring is nearly coplanar with this ring [N-C-C-N = -172.65?(19)°]. There is a significant twist between the pyrazole ring and attached fluoro-benzene ring [N-C-C-C = -18.8?(3)°] and a greater twist between triazole and attached tolyl ring [dihedral angle = 58.25?(14)°]. In the crystal, supra-molecular chains aligned along [40,10] are consolidated by ?-? inter-actions between the triazole and phenyl rings [centroid-centroid distance = 3.7053?(13)?Å].

2013-01-01 | S-EPMC3629654 | BioStudies

5-Methyl-1-[(4-methyl-phen-yl)sulfon-yl]-1H-pyrazol-3-yl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(18)H(18)N(2)O(5)S(2), the tolyl rings are oriented at a dihedral angle of 16.15?(11)° with respect to one another. The 5-methyl-1H-pyrazol-3-ol ring is roughly planar (r.m.s. deviation = 0.0231?Å) and subtends angles of 73.82?(8) and 89.85?(8)° with the tolyl rings. In the crystal, very weak ?-? inter-actions between tolyl groups, with centroid-centroid distances of 4.1364?(19) and 4.0630?(16)?Å, together with a C-H?? contact generate a three-dimensional network.

| S-EPMC3393995 | BioStudies

N-{4-[(3-Methyl-phen-yl)sulfamo-yl]phen-yl}benzamide.

Project description:In the title compound, C(20)H(18)N(2)O(3)S, the dihedral angle between the central benzene ring and the amide group is 24.1?(3)° and that between this ring and the aromatic ring of the tolyl group is 68.2?(16)°. In the crystal, adjacent mol-ecules are linked by N-H?O hydrogen bonds into a linear chain running along [100]. Weak C-H?O contacts also occur. Extensive weak ?-? inter-actions exist from both face-to-face and face-to-edge inter-actions occur between the aromatic rings [centroid-centroid distances = 3.612?(2) and 4.843?(2)?Å].

| S-EPMC3247601 | BioStudies

2-(2,4-Dichloro-phen-oxy-meth-yl)-5-(4-methyl-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C18H13Cl2N3OS, the eight atoms comprising the central imidazo/thia-diazo-lethia-diazole residue are coplanar (r.m.s. deviation = 0.009?Å). The dihedral angle of 8.72?(13)° between the dichloro-benzene and tolyl rings reflects a twist about the O-C(benzene) bond; the Cm-O-Cb-Cb torsion angle = -168.5?(2)° (m = methyl-ene C and b is benzene C). Supra-molecular tapes along the b axis are found in the crystal structure which are mediated by ?-? inter-actions occurring between centrosymmetrically related thia-diazole rings [inter-ring centroid distance = 3.6907?(16)?Å] and between the benzene and tolyl rings [inter-ring centroid distance = 3.7597?(16)?Å].

| S-EPMC3588533 | BioStudies

Ethyl 1-benzene-sulfonyl-2-[(E)-2-(2-methyl-phen-yl)ethen-yl]indole-3-carboxyl-ate.

Project description:In the title compound, C(26)H(23)NO(4)S, the phenyl, tolyl and ester groups make dihedral angles of 82.28?(5), 77.67?(6) and 8.52?(6)°, respectively, with the indole ring system. The S atom of the sulfonyl group is displaced by 0.1968?(4)?Å from the indole mean plane. The mol-ecular structure is stabilized by weak intra-molecular C-H?O inter-actions. The crystal structure structure features short intramolecular C-H?O contacts and ?-? stacking inter-actions between the phenyl and tolyl groups [centroid-centroid distance = 3.9448?(11)?Å].

2011-01-01 | S-EPMC3051518 | BioStudies

2-Methyl-3-(2-methyl-phen-yl)-7-nitro-quinazolin-4(3H)-one.

Project description:In the title methaqua-lone analogue, C(16)H(13)N(3)O(3), the 2-tolyl group is almost orthogonal [dihedral angle = 85.20 (5)°] to the fused ring system (r.m.s. deviation of fitted non-H atoms = 0.029 Å). In the crystal, twofold symmetry generates two-mol-ecule aggregates linked by C-H⋯O and π-π inter-actions [ring centroid-centroid distance = 3.4967 (6) Å].

| S-EPMC3297915 | BioStudies

2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl 4-methyl-benzoate.

Project description:In the title quinazolin-4-one derivative, C(24)H(20)N(2)O(3), both the 4-methyl-benzoate [dihedral angle = 83.90?(9)°] and 2-tolyl [87.88?(9)°] groups are almost orthogonal to the central fused ring system. These aryl groups are oriented towards the quinazolin-4-one-bound methyl group. In the crystal, mol-ecules are connected into a three-dimensional architecture by C-H?O, C-H?? and ?-? [ring centroid-to-centroid separation = 3.6458?(13)?Å] inter-actions.

2012-01-01 | S-EPMC3295504 | BioStudies

1-(4-Meth-oxy-phen-yl)-4-(4-methyl-phen-yl)-3-phen-oxy-azetidin-2-one.

Project description:The central ?-lactam ring of the title compound, C(23)H(21)NO(3), is almost planar (r.m.s. deviation = 0.032Å). The meth-oxy-benzene ring is almost coplanar with the ?-lactam ring [dihedral angle = 1.87?(11)°], whereas the tolyl ring is almost normal to it [75.73?(12)°]. The dihedral angle between the ?-lactam ring and the O-bonded phenyl ring is 51.95?(12)°. An intra-molecular C-H?O inter-action generates an S(6) ring. The crystal structure features inter-molecular C-H?O hydrogen bonds, forming layers parallel to (011), and weak C-H?? inter-actions. Two aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.6744?(12) and 3.6799?(11)?Å] are also observed.

| S-EPMC3051730 | BioStudies

4-Methyl-9-[(4-methyl-phen-yl)sulfon-yl]thio-pyrano[3,4-b]indole-3(9H)-thione.

Project description:The title compound, C(19)H(15)NO(2)S(3), is the first example of a dithia analogue of pyrano[3,4-b]indolone. The almost planar thio-pyrano-indole-thione ring system (r.m.s. deviation for all non-H atoms = 0.030?Å) makes a dihedral angle of 80.70?(8)° with the p-tolyl ring. In the crystal, mol-ecules are connected via C-H?O hydrogen bonds into two chains along the b axis. These chains are connected via ?-? inter-actions between symmetry-related thio-pyrano-indole-thione ring systems [centroid-centroid distance = 3.588?(1)?Å].

2010-01-01 | S-EPMC2983115 | BioStudies

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