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

ABSTRACT: 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%.

SUBMITTER: Romeiro GA

PROVIDER: S-EPMC2979566 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature

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

Romeiro Gilberto A GA Ribeiro Carlos M R CM Wardell Solange M S V SM Wardell James L JL Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20100526 Pt 6

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 π-π 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 ...[more]

PMID: 21579521

Similar Datasets

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

Project description: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.

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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

2,2-Dimethyl-5-{[(4-nitro-phen-yl)amino]-methyl-idene}-1,3-dioxane-4,6-dione.

Project description:In the title compound, C(13)H(12)N(2)O(6), the dihedral angle between the benzene ring and the amino-methyl-ene unit is 5.42?(16)°, while the angle between the amino-methyl-ene unit and the dioxane ring is 3.06?(43)°. The dioxane ring shows a half-boat conformation, in which the C atom between the dioxane ring O atoms is 0.464?(10)?Å out of the plane. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation. In the crystal, a three-dimensional framework is built up via inter-molecular N-H?O hydrogen bonds.

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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.

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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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(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.

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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.

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2-{[(Dimethyl-amino)-methyl-idene]amino}-5-nitro-benzonitrile.

Project description:The title mol-ecule, C10H10N4O2, is almost planar and adopts an E configuration of the azomethine [C=N = 1.298?(2)?Å] double bond. The benzene ring is attached to an essentially planar (r.m.s. deviation = 0.0226?Å) amidine moiety (N=CN/Me2), the dihedral angle between the two mean planes being 18.42?(11)°. The cyano group lies in the plane of the benzene ring [the C and N atoms deviating by 0.030?(3) and 0.040?(3)?Å, respectively], while the nitro group makes a dihedral angle 5.8?(3)° with the benzene ring. There are two distinct inter-molecular hydrogen bonds, C-H?O and C-H?N, that stabilize the crystal structure; the former inter-actions result in centrosymmetric dimers about inversion centers resulting in ten-membered rings, while the later give rise to chains of mol-ecules running parallel to the b axis.

| S-EPMC3588379 | biostudies-literature

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

Project description:The central aza-lactone ring in the title compound, C(18)H(15)NO(4), is planar (r.m.s. deviation 0.05, 0.12?Å) in both independent mol-ecules comprising the asymmetric unit. The benzyl-idene substituent is coplanar with this ring [dihedral angle between the planes = 1.8?(1)° in the first mol-ecule and 2.8?(1)° in the second], as is the phenyl substitutent [dihedral angle between rings = 4.6?(1) and 9.7?(1)°, respectively].

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