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2-(4-Amino-phen-yl)-1,3-benzoxazole.

ABSTRACT: In the title mol-ecule, C(13)H(10)N(2)O, the dihedral angle between the benzoxazole ring system and the benzene ring is 11.8 (1)°. In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯N hydrogen bonds and π⋯π inter-actions [centroid-centroid distance = 3.6560 (15) Å] to form a two-dimensional network.

SUBMITTER: Qu Y

PROVIDER: S-EPMC2961872 | biostudies-literature | 2008 Jun

REPOSITORIES: biostudies-literature

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2-(4-Amino-phen-yl)-1,3-benzoxazole.

Qu Yuan Y Zhang Shi-Lei SL Teng Lei L Xia Xian-You XY Zhang Yong Y

Acta crystallographica. Section E, Structure reports online 20080607 Pt 7

In the title mol-ecule, C(13)H(10)N(2)O, the dihedral angle between the benzoxazole ring system and the benzene ring is 11.8 (1)°. In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯N hydrogen bonds and π⋯π inter-actions [centroid-centroid distance = 3.6560 (15) Å] to form a two-dimensional network. ...[more]

PMID: 21202849

Similar Datasets

Crystal structure of 2-(2-amino-phen-yl)-1,3-benzoxazole.

Project description:Crystals of the title compound, C13H10N2O, were grown from a di-chloro-methane/ketone/methanol solvent mixture. It crystallizes with two mol-ecules, A and B, in the asymmetric unit with very similar almost planar conformations [dihedral angles between the ring planes = 0.74 (8) and 0.67 (6)° for mol-ecules A and B, respectively; r.m.s. overlay fit = 0.019 Å]. Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds, generating [100] chains containing alternating A and B mol-ecules. Weak aromatic π-π stacking [minimum centroid-centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.

| S-EPMC4384605 | biostudies-literature

2-(4-Methyl-phen-yl)-6-nitro-1,3-benzoxazole.

Project description:The title compound, C14H10N2O3, is a π-conjugated mol-ecule containing a benzoxazole aromatic fused heterobicycle. The benzoxazole ring system is planar within 0.01 Å. The mol-ecule assumes an approximately flat conformation, the benzoxazole ring system forming dihedral angles of 6.52 (12) and 7.4 (3)° with the benzene ring and the nitro group, respectively. In the crystal, mol-ecules are connected by very weak C-H⋯O hydrogen inter-actions, forming chains running parallel to the a or c axes. The methyl H atoms are disordered over two sets of sites of equal occupancy rotated by 60°.

| S-EPMC3647863 | biostudies-literature

2-(4-Amino-phen-yl)-1,3-benzothia-zole.

Project description:The title compound, C(13)H(10)N(2)S, contains two independent mol-ecules in its asymmetric unit, with slightly different conformations. In one mol-ecule, the dihedral angle between the benzothia-zole unit and the benzene ring is 6.73 (1)°, while the corresponding angle in the other mol-ecule is 1.8 (1)°. In the crystal structure, the mol-ecules are linked into layers by N-H⋯N hydrogen bonds.

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2-({[4-(1,3-Benzothia-zol-2-yl)phen-yl]amino}methyl)-phenol.

Project description:In the title compound, C(20)H(16)N(2)OS, the aniline substituent essentially coplanar with the benzothia-zole moiety (with an r.m.s. deviation of all fitted non-H atoms of 0.0612 Å). The phenol group is almost perpendic-ular to the benzothia-zolylaniline group, with an inter-planar angle of 88.36 (2)°. In the crystal, mol-ecules aggregate as centrosymmetric dimers by pairs of O-H⋯N hydrogen bonds. C-H⋯O contacts and N-H⋯π(arene) inter-actions also occur.

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3-[Chloro-(phen-yl)meth-yl]-6-methyl-1,2-benzoxazole.

Project description:The title compound, C(15)H(12)ClNO, is a functionalized 1,2-benzoxazole with a chloro-(phen-yl)methyl substituent. The mol-ecule is V-shaped, the dihedral angle between the mean plane of the 1,2-benzoxazole system [maximum deviation = 0.023 (3) Å for the N atom] and the phenyl ring being 70.33 (14)°. There are no hydrogen-bonding inter-actions in the crystal structure, which is stabilized by van der Waals inter-actions only.

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2-{[4-(1,3-Benzothia-zol-2-yl)phen-yl](meth-yl)amino}acetic acid.

Project description:In the title compound, C(16)H(14)N(2)O(2)S, the dihedral angle between the benzothia-zole ring system and benzene ring is 3.11 (2)°. In the crystal structure, inter-molecular O-H⋯N hydrogen bonds link mol-ecules into chains along [100] and these chains are, in turn, linked into a three-dimensional network via weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2971184 | biostudies-literature

4-{2-[(3,4-Dichloro-phen-yl)(meth-yl)amino]-4-methyl-1,3-thia-zol-5-yl}-N-(3-methyl-phen-yl)pyrimidin-2-amine.

Project description:In the title compound, C(22)H(19)Cl(2)N(5)S, the thia-zole and pyrimidine rings are almost co-planar, making a dihedral angle of 6.48?(7)°. In the crystal, intermolecular N-H?N hydrogen bonds link pairs of molecules into centrosymmetric dimers..

| S-EPMC3051541 | biostudies-other

5-tert-Butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-thien-yl]-1,3-benzoxazole.

Project description:The title compound, C(26)H(26)N(2)O(2)S, was prepared by the reaction of thio-phene-2,5-dicarboxylic acid and 2-amino-4-tert-butyl-phenol. One of the tert-butyl groups is disordered over two conformations, with occupancies of 0.539 (1) and 0.461 (2). The two 1,3-benzoxazole rings are almost planar, with dihedral angles of 0.83 (18) and 1.64 (17)° between the five- and six-membered rings. The thio-phene ring makes dihedral angles of 21.54 (19) and 4.49 (18)° with the planes of the five-membered oxazole rings. The crystal packing is controlled by π-π stacking inter-actions involving the thio-phene and benzene rings, with a centroid-centroid distance of 3.748 (2) Å.

| S-EPMC2959973 | biostudies-literature

4-{4-Methyl-2-[(meth-yl)(2-methyl-phen-yl)amino]-1,3-thia-zol-5-yl}-N-(3-methyl-phen-yl)pyrimidin-2-amine.

Project description:In the title compound, C(23)H(23)N(5)S, the thia-zole ring and pyrimidine ring are almost coplanar, making a dihedral angle of 4.02?(9)°. in the crystal, weak inter-molecular N-H?N inter-actions link pairs of molecules into centrosymmetric dimers.

| S-EPMC3051713 | biostudies-literature

Ethyl 2-amino-6-(4-bromo-phen-yl)-4-(4-fluoro-phen-yl)cyclo-hexa-1,3-diene-1-carboxyl-ate.

Project description:In the title compound, C21H19BrFNO2, two independent mol-ecules crystallize in the asymmetric unit. The cyclo-hexa-1,3-diene ring is in a slightly distorted screw-boat conformation. The dihedral angles between the mean planes of the 4-bromo-phenyl and 4-fluoro-phenyl rings are 81.0 (3) and 76.4 (2)° in the two independent mol-ecules. In the crystal, N-H⋯O hydrogen bonds link the molecules into [100] chains.

| S-EPMC3884405 | biostudies-literature

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