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Crystal structure of 2-methyl-4-[(thio-phen-2-yl)methyl-idene]-1,3-oxazol-5(4H)-one.

ABSTRACT: The asymmetric unit of the title compound, C9H7NO2S, contains two crystallographically independent mol-ecules (A and B). Both mol-ecules are almost planar [maximum deviations = 0.047?(1) and 0.090?(1)?Å, respectively, for the S atoms] with the oxazole and thio-phene rings being inclined to one another by 2.65?(16)° in mol-ecule A and by 4.55?(15)° in mol-ecule B. In the crystal, the individual mol-ecules are linked via C-H?O hydrogen bonds, forming -A-B-A-B- chains along the [10-1] direction. The chains are linked via C-H?? and ?-? inter-actions [inter-centroid distances = 3.767?(2) and 3.867?(2)?Å] involving inversion-related oxazole and thio-phene rings in both mol-ecules, forming a three-dimensional structure.

SUBMITTER: Sharma P

PROVIDER: S-EPMC4384586 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature

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2-(Naphthalen-1-yl)-4-(thio-phen-2-yl-methyl-idene)-1,3-oxazol-5(4H)-one.

Project description:The asymmetric unit of the title compound, C(18)H(11)NO(2)S, contains two crystallographically independent mol-ecules. In one mol-ecule, the oxazole and thio-phene rings are oriented at dihedral angles of 17.40?(9) and 18.18?(7)° with respect to the naphthalene ring system, while the oxazole and thio-phene rings are oriented to each other at a dihedral angle of 0.86?(9)°. In the other mol-ecule, the corresponding angles are 3.05?(8), 9.62?(6) and 7.02?(8)°, respectively. In each mol-ecule, a weak intra-molecular C-H?N hydrogen bond links the oxazole N atom to the naphthalene group. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure. ?-? stacking between the oxazole and thio-phene rings, between the thio-phene and naphthalene rings, and between the oxaozole and naphthalene rings, [centroid-centroid distances = 3.811?(2), 3.889?(2), 3.697?(2) and 3.525?(2)?Å] may further stabilize the crystal structure.

| S-EPMC3120366 | biostudies-literature

4-[(Dimethyl-amino)methyl-idene]-2-(4-nitro-phen-yl)-1,3-oxazol-5(4H)-one.

Project description:The title mol-ecule, C(12)H(11)N(3)O(4), is essentially planar, the r.m.s. deviation for all non-H atoms being 0.068?Å. An intra-molecular C-H?N hydrogen bond occurs. The crystal packing is dominated by ?-? inter-actions [shortest centroid-centroid distance = 3.6312?(16)?Å], which lead to supra-molecular chains that are linked into a three-dimensional network via C-H?O contacts. The crystal was found to be a non-merohedral twin (twin law -1 0 0/0 -1 0/ 0.784 0 1), the fractional contribution of the minor component being approx-imately 22%.

| S-EPMC2979566 | biostudies-literature

2-(Naphthalen-1-yl)-4-(naphthalen-1-yl-methyl-idene)-1,3-oxazol-5(4H)-one.

Project description:In the title compound, C(24)H(15)NO(2), the oxazole ring is oriented at dihedral angles of 10.09?(4) and 6.04?(4)° with respect to the mean planes of the naphthalene ring systems, while the two naphthalene ring systems make a dihedral angle of 4.32?(3)°. Intra-molecular C-H?N hydrogen bonds link the oxazole N atom to the naphthalene ring systems. In the crystal, inter-molecular weak C-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers. ?-? contacts between the oxazole and naphthalene rings and between the naphthalene ring systems [centroid-centroid distances = 3.5947?(9) and 3.7981?(9)?Å] may further stabilize the crystal structure. Three weak C-H?? inter-actions also occur.

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4-[(3-Meth-oxy-anilino)methyl-idene]-2-phenyl-1,3-oxazol-5(4H)-one.

Project description:In the title compound, C(17)H(14)N(2)O(3), the oxazolone ring is essentially planar [maximum deviation = 0.004 (1) Å] and is oriented with respect to the phenyl and benzene rings at 10.06 (9) and 5.63 (8)°, respectively; the dihedral angle between the phenyl ring and the benzene ring is 15.69 (8)°. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into chains running along the a axis. Neighbouring chains are inter-connected by π-π stacking, the centroid-centroid distance being 3.6201 (9) Å.

| S-EPMC3343974 | biostudies-literature

(4Z)-4-Benzyl-idene-2-phenyl-1,3-oxazol-5(4H)-one.

Project description:In the title compound, C(17)H(13)NO(2), the benzene ring is twisted slightly out of the plane of the oxazole ring to which it is attached [dihedral angle = 7.98 (8)°]. Similarly, there is a twist [dihedral angle = 5.50 (8)°] between the oxazole and phenyl rings that are linked via the C=C bond [1.348 (2) Å]; the conformation about the latter is Z. In the crystal, the presence of C-H⋯O, C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.5259 (9) Å] link the mol-ecules into a three-dimensional architecture.

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2-Phenyl-4-(3,4,5-trimethoxy-benzyl-idene)-1,3-oxazol-5(4H)-one.

Project description:The title compound, C(19)H(17)NO(5), was synthesized as part of a continuing project involving the structures of oxazolone derivatives. The mol-ecule adopts a Z configuration about the central olefinic bond. The 2-phenyl ring is slightly twisted out of the plane of the oxazolone ring system by 11.2 (2)°. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2960957 | biostudies-literature

4-(2-Methoxy-benzyl-idene)-2-phenyl-1,3-oxazol-5(4H)-one.

Project description:The title mol-ecule, C(17)H(13)NO(3), adopts a Z configuration about the central olefinic bond. The 2-phenyl ring is almost coplanar with the plane of the oxazolone ring system, making a dihedral angle of 2.03 (11)°. The crystal structure is stabilized by π-π inter-actions between the oxazolone ring and phenyl ring of a neighbouring mol-ecule [centroid-centroid distance = 3.550 (3)Å], and by two weak inter-molecular C-H⋯π inter-actions. In addition, the crystal structure exhibits one weak intra-molecular C-H⋯N hydrogen bond.

| S-EPMC2968875 | biostudies-literature

Crystal structure of 4-methyl-benzyl N'-[(thio-phen-2-yl)methyl-idene]hydrazinecarbodi-thio-ate.

Project description:In the title compound, C15H16N2S3 {systematic name: [({[(4-methyl-phen-yl)meth-yl]sulfan-yl}methane-thio-yl)amino][1-(thio-phen-2-yl)ethyl-idene]amine}, the central CN2S2 residue is almost planar (r.m.s. deviation = 0.0061 Å) and forms dihedral angles of 7.39 (10) and 64.91 (5)° with the thienyl and p-tolyl rings, respectively; the dihedral angle between these rings is 57.52 (6)°. The non-thione S atoms are syn, and with respect to the thione S atom, the benzyl group is anti. In the crystal, centrosymmetrically related mol-ecules self-associate via eight-membered {⋯HNCS}2 synthons. The dimeric aggregates stack along the a axis and are are consolidated into a three-dimensional architecture via methyl-C-H⋯π(benzene) and benzene-C-H⋯π(thien-yl) inter-actions.

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4-[Amino-(3-methyl-phen-yl)methyl-idene]-2-(3-methyl-phen-yl)-1H-imidazol-5(4H)-one ethanol hemisolvate.

Project description:In the title compound, C(18)H(17)N(3)O·0.5C(2)H(5)OH, the dihedral angles between the central imidazole rings and the pendant benzene rings are 42.06?(15) and 2.01?(16)° in one asymmetric mol-ecule and 47.91?(15) and 7.31?(14)° in the other. An intra-molecular N-H?O hydrogen bond occurs in each imidazole mol-ecule. In the crystal, the components are connected by O-H?N, N-H?O, C-H?O and N-H?N hydrogen bonds. Weak aromatic ?-? inter-actions also occur [shortest centroid-centroid distance = 3.684?(3)?Å].

| S-EPMC3569236 | biostudies-literature

(Z)-2-Sulfanyl-idene-5-(thio-phen-2-yl-methyl-idene)imidazolidin-4-one.

Project description:The mol-ecule of the title compound, C(8)H(6)N(2)OS(2), has a V shape with two five-membered rings attached to a methyl-ene C atom. All non-H atoms are approximately coplanar (r.m.s. deviation = 0.096?Å). In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into layers. The thio-phene ring is disordered over two positions; the major orientation has an occupancy of 0.683?(3). is there an intramolecular N---H...S bond?

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