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2-(3-Methyl-2-nitro-phen-yl)-4,5-dihydro-1,3-oxazole.

ABSTRACT: In the title compound, C(10)H(10)N(2)O(3), an inter-mediate in the synthesis of anthranilamide insecticides, all the non-H atoms except the nitro-group O atom lie on a crystallographic mirror plane. The H atoms of the methyl group are disordered over two sets of sites with equal occupancies. In the crystal structure, C-H⋯N links lead to chains of mol-ecules propagating in [100].

SUBMITTER: Lei D

PROVIDER: S-EPMC2967968 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-(2-Methoxy-phen-yl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole.

Project description:In the title mol-ecule, C(12)H(15)NO(2), the oxazole ring adopts an envelope conformation. Overall, the mol-ecule is approximately planar, the dihedral angle between the mean plane through all but the methyl-ene C atom of the five-membered ring and the aromatic ring being 8.6?(1)°. A weak C-H?O inter-action contributes to the stabilization of the crystal structure.

| S-EPMC2915019 | biostudies-literature

2,4,5-Tris(pyridin-4-yl)-4,5-dihydro-1,3-oxazole.

Project description:In the title compound, C(18)H(14)N(4)O, the mol-ecules are disordered about a crystallographic twofold axis, leading to 50:50 disorder of the O- and N-atom sites within the oxazole ring. As a consequence, symmetry-related oxazole C-N and C-O bonds are averaged. The oxazole ring makes a dihedral angle of 6.920?(1)° with the pyridyl ring in the 2-position and 60.960?(2)° with the pyridyl rings in the 4- and 5-positions.

| S-EPMC3379436 | biostudies-literature

5-(2-Fur-yl)-3-methyl-1-(3-nitro-phen-yl)-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(14)H(13)N(3)O(3), the pyrazoline ring assumes an envelope conformation with the furanyl-bearing C atom at the flap position. The dihedral angle between the furan and nitrobenzene rings is 84.40 (9)°. Weak inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure.

| S-EPMC2970096 | biostudies-literature

Methyl 2-{[2-(4,4,5,5-tetra-methyl-1,3-dioxyl-4,5-dihydro-imidazol-2-yl)phen-yl]-oxy}acetate.

Project description:In the title compound, C(16)H(21)N(2)O(5), the benzene ring is nearly perpendicular to the imidazole ring, making a torsion angle of 88.6?(8)°·The crystal structure is stabilized by non-classical C-H?O and C-H?? inter-actions, which build up a three-dimensional network.

| S-EPMC3254550 | biostudies-literature

Methyl 2,2'-dimethyl-4'-[2-(methyl-sulfan-yl)eth-yl]-1,3-dioxo-2,3-dihydro-1H,4'H-spiro-[isoquinoline-4,5'-oxazole]-4'-carboxyl-ate.

Project description:In the isoquinoline ring system of the title mol-ecule, C(18)H(20)N(2)O(5)S, the fused N-heterocyclic ring is distorted towards a half-boat conformation. The methyl formate moiety is disordered over two sets of sites with refined occupancies of 0.882 (5) and 0.118 (5). In the crystal, mol-ecules are linked via weak inter-molecular C-H⋯O hydrogen bonds into one-dimensional chains along [010].

| S-EPMC3200713 | biostudies-literature

4,4-Dimethyl-2-[3-nitro-2-phenyl-1-(phenyl-sulfan-yl)prop-yl]-4,5-dihydro-1,3-oxazole.

Project description:In the title compound, C(20)H(22)N(2)O(3)S, the oxazoline ring is planar (r.m.s. deviation = 0.045?Å) and forms dihedral angles of 47.24?(8) and 10.11?(8)° with the S- and C-bound phenyl rings, respectively. The nitro group lies to the same side of the mol-ecule as the oxazoline ring but is orientated so as not to inter-act with the ring. Linear supra-molecular chains along [010] are formed via C-H?O and C-H?S contacts. Chains are consolidated into a three-dimensional architecture by C-H?? and van der Waals inter-actions.

| S-EPMC3344158 | biostudies-other

2-[5-(4-Fluoro-phen-yl)-3-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia-zole.

Project description:In the title compound, C25H20FN3S, two independent mol-ecules comprise the asymmetric unit, which differ in the relative orientation of the fluoro-benzene ring with respect to the pyrazole ring to which it is attached [dihedral angles = 89.39?(17) and 75.23?(16)° in the two mol-ecules]. Each pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. There are additional twists in the mol-ecules, e.g. between the five-membered rings [dihedral angles = 18.23?(16) and 17.84?(16)°] and between the thia-zole and attached phenyl ring [10.26?(16) and 20.87?(15)°]. Overall, each mol-ecule has a T-shape. In the crystal, mol-ecules are connected into a three-dimensional architecture by weak C-H?? inter-actions.

| S-EPMC3588500 | biostudies-literature

3,5-Bis(4-fluoro-phen-yl)-1-(4-nitro-phen-yl)-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(15)F(2)N(3)O(2), a pyrazole derivative bearing three aromatic substituents, the central five-membered heterocyclic ring makes dihedral angles of 1.77?(14), 3.68?(13) and 72.15?(14)° with the three benzene rings. In the crystal, C-H?O and C-H?F inter-actions connect the mol-ecules into double layers parallel to the bc plane.

| S-EPMC3515302 | biostudies-literature

2-Methyl-2-(3-nitro-phen-yl)-1,3-dithiane.

Project description:The title compound, C(11)H(13)NO(2)S(2), contains a 1,3-dithiane ring in an almost ideal chair conformation with the following puckering parameters: Q = 0.7252?(15)?Å, ? = 6.71?(13) and ? = 50.4?(11)°. The benzene ring occupies an axial position at the dithiane ring. The nitro group is almost coplanar with the benzene ring [O-N-C-C = -3.2?(2)°]. The mol-ecule has an L-shape with a C-C-C-C torsion angle of -74.15?(17)° for the atoms of the methyl group and the dithiane-benzene linkage. The crystal packing is stabilized only via weak non-specific van der Waals inter-actions.

| S-EPMC3379401 | biostudies-literature

4-[3,4-Dimethyl-1-(4-methyl-phen-yl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]-3,4-dimethyl-1-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-5-one.

Project description:In the title compound, C(24)H(26)N(4)O(2), the complete mol-ecule is generated by the application of twofold symmetry. The pyrazole ring is approximately planar [r.m.s. deviation = 0.026 Å] and the benzene ring is twisted out of this plane [dihedral angle = 21.94 (7)°]. A twist in the mol-ecule about the central C-C bond [1.566 (3) Å] is also evident [C-C-C-C torsion angle = 44.30 (14)°]. Supra-molecular layers in the bc plane are formed in the crystal packing via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3343962 | biostudies-literature

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