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4-[(2-Methyl-5-oxo-4,5-dihydro-1,3-oxazol-4-yl-idene)meth-yl]phenyl acetate.

ABSTRACT: In the title compound, C(13)H(11)NO(4), an intramolecular C-H?N interaction helps to establish the conformation. In the crystal, two C-H?O contacts stack adjacent mol-ecules into a one-dimensional double chain running in the a-axis direction.

SUBMITTER: Guo P

PROVIDER: S-EPMC2970125 | BioStudies | 2009-01-01

REPOSITORIES: biostudies

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4-{[(4Z)-5-Oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl-idene]meth-yl}phenyl acetate.

Project description:The title mol-ecule, C(18)H(13)NO(4), shows a dihedral angle between the terminal acetyl group (r.m.s. deviation = 0.0081?Å) and remaining non-H atoms (r.m.s. = 0.0734?Å) of 53.45?(7)°. The configuration about the central olefinic bond is Z and overall the mol-ecule has a U-shaped conformation. Supra-molecular chains along the b-axis direction are found in the crystal structure. These are stabilized by (C=O)??(ring centroid of the 1,3-oxazole ring) inter-actions [3.370?(2)?Å].

1000-01-01 | S-EPMC2979071 | BioStudies

4-[2-(2-Meth-oxy-phen-yl)hydrazinyl-idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title mol-ecule, C(12)H(13)N(5)O(2)S, a bifurcated intra-molecular N-H?O(O) hydrogen bond forms two S(6) ring motifs. The benzene ring forms a dihedral angle of 14.36?(11)° with the pyrazole ring. In the crystal, pairs of N-H?S hydrogen bonds form centrosymmetric dimers, generating R(2) (2)(8) ring motifs, which stack along the b axis.

2011-01-01 | S-EPMC3201502 | BioStudies

2-(4,5-Dihydro-1,3-oxazol-2-yl)quinoline.

Project description:The title compound, C(12)H(10)N(2)O, is approximately planar. The angle between the quinoline and 4,5-dihydro-oxazole ring systems is 11.91?(12)°. The mol-ecules pack into a herringbone array with no significant ?-? inter-actions. The dihydro-oxazole N and O atoms are disordered over two positions, with almost equal site occupancy factors.

1000-01-01 | S-EPMC2915222 | BioStudies

Methyl 2-{[(2-fur-yl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)meth-yl]amino}-acetate.

Project description:In the title compound, C(18)H(17)N(3)O(4), the amino group of the glycine methyl ester fragment is involved in an intra-molecular N-H?O hydrogen bond. The phenyl and furyl rings form dihedral angles of 10.20?(4) and 54.56°, respectively, with the pyrazole ring. In the crystal, mol-ecules related by translation along the b axis are linked into chains via weak inter-molecular C-H?O hydrogen bonds.

2011-01-01 | S-EPMC3212323 | BioStudies

2,6-Bis[(S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine.

Project description:The commercially available title compound, C(25)H(23)N(3)O(2), has been known since 1993 [Nesper et al. (1993 ?). Helv. Chim. Acta, 76, 2239-2249], but has not been structurally characterized until now. In the free ligand, the N atoms of both oxazoline rings point in opposite directions. The phenyl rings make dihedral angles of 30.56?(5) and 84.57?(3)° with the pyridine ring and 72.85?(3)° with each other.

2011-01-01 | S-EPMC3089107 | BioStudies

3-Allyl-1-{[3-(4-nitro-phen-yl)-4,5-dihydro-1,3-oxazol-5-yl]meth-yl}-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione.

Project description:The mol-ecular structure of the title compound, C(28)H(20)N(4)O(6), consists of three fused six-membered rings (A,B,C) and one five-membered ring (D). The latter is linked to an isoxazole ring (E) via a methyl-ene unit. A 4-nitro-phenyl substituent (F) is attached to the isoxazole. The fused five and six-membered rings (C,D) are almost coplanar with an r.m.s. deviation of 0.0345?Å and make a dihedral angle of 9.40?(8)° with ring A. The isoxazole and 4-nitro-phenyl rings (E,F) are also almost coplanar with the imidazole and the fused adjacent ring (C,D), forming a dihedral angle of 11.4?(6)°. The crystal packing displays inter-molecular C-H?O hydrogen bonding. An intra-molecular C-H?O inter-action also occurs.

1000-01-01 | S-EPMC3120525 | BioStudies

Poly[[?-1,4-bis-(4,5-dihydro-1,3-oxazol-2-yl)benzene-?N:N']di-?-bromido-cadmium].

Project description:In the title coordination polymer, [CdBr(2)(C(12)H(12)N(2)O(2))](n), the Cd(II) ion, situated on an inversion centre, is coordinated by four bridging Br atoms and two N atoms from two 1,4-bis-(4,5-dihydro-1,3-oxazol-2-yl)benzene (L) ligands in a distorted octa-hedral geometry. The L ligand, which also lies across an inversion centre, bridges two Cd(II) ions, forming layers parallel to (010).

2011-01-01 | S-EPMC3212171 | BioStudies

Crystal structure of ethyl 2-cyano-2-(1,3-di-thian-2-yl-idene)acetate.

Project description:The title compound, C9H11NO2S2, contains a 1,3-di-thiane ring which has a twist-boat conformation. The dihedral angle between the mean planes of the ethyl acetate group and the di-thiane ring is 17.56?(13)°. In the crystal, mol-ecules stack in layers up the a-axis direction, however, there are no significant inter-molecular inter-actions present.

1000-01-01 | S-EPMC5778488 | BioStudies

Methyl N-[(4-chloro-phen-yl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)meth-yl]glycinate.

Project description:The title compound, C(20)H(18)ClN(3)O(3), is in an enamine-keto form, stabilized by two strong intra-molecular N-H?O hydrogen bonds. The pyrazole ring is oriented at dihedral angles of 4.13?(3) and 85.60?(3)° with respect to the aromatic rings. The dihedral angle between the aromatic rings is 81.79?(3)°. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules into double chains, which are further linked by weak C-H?? inter-actions, forming a two-dimensional network.

1000-01-01 | S-EPMC2977320 | BioStudies

Ethyl 2-oxo-3-(3-phthalimidoprop-yl)-2,3-dihydro-1H-1,3-benzimidazole-1-carboxyl-ate.

Project description:In the title compound, C21H19N3O5, the phthalimide and benzamidazole ring systems are linked by a propyl chain. The benzamidazole unit also carries an eth-oxy-carbonyl substit-uent. The phthalimido and benzimidazole ring systems are essentially planar, the maximum deviations from their mean planes being 0.008?(2) and 0.020?(2)?Å, respectively. The two ring systems are almost orthogonal to one another, making a dihedral angle of 82.37?(8)°. In the crystal, C-H?O hydrogen bonds and C-H?? contacts stack the mol-ecules along the b axis.

1000-01-01 | S-EPMC3647841 | BioStudies

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