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1,4-Dihex-yloxy-2,5-bis-(2-nitro-phen-yl)benzene.

ABSTRACT: The title compound, C(30)H(36)N(2)O(6), was prepared via twofold Suzuki coupling of a diboronic acid with bromo-nitro-benzene. The mol-ecule is located on a crystallographic inversion centre. The lateral benzene ring and the central ring make a dihedral angle of 48.75 (14)° and the nitro group is twisted by 41.47 (13)° out of the plane of the benzene ring. The nitro and hex-yloxy groups are in close proximity and the hex-yloxy chain adopts an all-anti conformation.

SUBMITTER: Wrobel N

PROVIDER: S-EPMC3343986 | biostudies-literature |

REPOSITORIES: biostudies-literature

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1,4-Dibromo-2,5-bis-(hex-yloxy)benzene.

Project description:In the centrosymmetric title compound, C(18)H(28)Br(2)O(2), the alkyl chains adopt a fully extended all-trans conformation and each of them is almost planar. In addition, the alkyl chains are coplanar with the benzene ring. Inter-molecular Br?Br inter-actions [3.410?(3)?Å] are present, resulting in a one-dimensional supra-molecular architecture.

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1,4-Bis(hex-yloxy)-2,5-diiodo-benzene.

Project description:The centrosymmetric title compound, C(18)H(28)I(2)O(2), crystallized in the monoclinic space group P2(1)/c with the alkyl chains having extended all-trans conformations, similar to those in the centrosymmetric bromo analogue [Li et al. (2008 ▶). Acta Cryst. E64, o1930] that crystallized in the triclinic space group P. The difference between the two structures lies in the orientation of the two alkyl chains with respect to the C(aromatic)-O bond. In the title compound, the O-C(alk-yl)-C(alk-yl)-C(alk-yl) torsion angle is 55.8 (5)°, while in the bromo analogue this angle is -179.1 (2)°. In the title compound, the C-atoms of the alkyl chain are almost coplanar [maximum deviation of 0.052 (5) Å] and this mean plane is inclined to the benzene ring by 50.3 (3)°. In the bromo-analogue, these two mean planes are almost coplanar, making a dihedral angle of 4.1 (2)°. Another difference between the crystal structures of the two compounds is that in the title compound there are no halide⋯halide inter-actions. Instead, symmetry-related mol-ecules are linked via C-H⋯π contacts, forming a two-dimensional network.

| S-EPMC2983920 | biostudies-literature

Dimethyl 2,5-bis-(5-hexyl-thio-phen-2-yl)benzene-1,4-dioate.

Project description:In the title compound, C(30)H(38)O(4)S(2), the centroid of the benzene ring lies on a center of inversion. The thio-phene ring is aligned at 49.8?(1)° with respect to the benzene ring. The alkyl chain adopts an extended zigzag conformation.

| S-EPMC3089346 | biostudies-literature

1,4-Dimeth-oxy-2,5-bis-{2-[4-(trifluoro-meth-yl)phen-yl]ethyn-yl}benzene.

Project description:The asymmetric unit of the title compound, C(26)H(16)F(6)O(2), contains one half of the mol-ecule situated on an inversion centre. In the rod-like mol-ecule, the two terminal benzene rings form a dihedral angle of 71.9 (1)° with the central benzene ring. The trifluoro-methyl group is rotationally disordered over two orientations in a 0.53 (1):0.47 (1) ratio. The crystal packing exhibits no classical inter-molecular inter-actions.

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1,4-Bis(4-nitro-styr-yl)benzene.

Project description:The complete molecule of the title compound, C(22)H(16)N(2)O(4), is generated by a crystallographic centre of inversion. The plane of the central aromatic ring is tilted by 11.85?(4)° with respect to the outer aromatic ring. The crystal packing is determined by van der Waals inter-actions, with stair-like stacking between adjacent aromatic rings. The stacks are staggered and each layer is approximately 3.8?Å from the next. The closest inter-molecular contact (approximately 2.42?Å) is between an O atom and a vinyl H atom.

| S-EPMC2977189 | biostudies-literature

1,4-Dibut-oxy-2,5-bis-{(Z)-2-[4-(9H-carbazol-9-yl)phen-yl]ethen-yl}benzene.

Project description:The title compound, C(54)H(48)N(2)O(2), lies about an inversion centre. The carbazole ring system makes dihedral angles of 58.43?(7) and 88.96?(7)°, respectively, with the adjacent and central benzene rings. The dihedral angle between the two benzene rings is 52.01?(8)°. In the crystal, mol-ecules are linked by pairs of C-H?O inter-actions, forming a tape along the a axis. The methyl group is disordered over two sets of sites with occupancies of 0.63?(3) and 0.37?(3).

| S-EPMC3275010 | biostudies-literature

N-(2,5-Dimethoxy-phen-yl)-4-nitro-benzene-sulfonamide.

Project description:The title compound, C(14)H(14)N(2)O(6)S, is an inter-mediate for the synthesis of ?-3-adrenergic receptor agonists. The two meth-oxy groups are approximately coplanar with the attached benzene ring [C-O-C-C = -2.7?(4) and 9.4?(4)°]. The dihedral angle between the two aromatic rings is 67.16?(12)°. An intra-molecular N-H?O hydrogen bond is observed. In the crystal, mol-ecules are linked into chains along the c axis by C-H?O hydrogen bonds.

| S-EPMC2977360 | biostudies-literature

N-(2,5-Dimethyl-phen-yl)-2-nitro-benzene-sulfonamide.

Project description:In the crystal structure of the title compound, C14H14N2O4S, the N-H bond is syn to the ortho-nitro group in the sulfonyl benzene ring and anti to the ortho- and syn to the meta-methyl groups in the aniline ring. The mol-ecule is twisted at the S-N bond with a torsion angle of 71.41 (18)°. The dihedral angle between the planes of the benzene rings is 51.07 (8)°. In the crystal, pairs of N-H⋯Osulfonamide hydrogen bonds link the mol-ecules into inversion dimers.

| S-EPMC3589009 | biostudies-literature

1,4-Bis(hex-yloxy)benzene.

Project description:The asymmetric unit of the title compound, C18H30O2, contains one half-mol-ecule situated on an inversion center. The alkyl chain adopts a fully extended all-trans conformation. The C atoms of the alkyl chain are almost coplanar, with a maximum deviation of 0.042?(6)?Å from the mean plane,which is inclined to the central benzene ring by 6.80?(9)°. The crystal packing exhibits no short inter-molecular contacts.

| S-EPMC3884367 | biostudies-literature

Mol-ecular and crystal structure, optical properties and DFT studies of 1,4-dimeth-oxy-2,5-bis-[2-(4-nitro-phen-yl)ethen-yl]benzene.

Project description:The title compound DBNB, C24H20N2O6, has been crystallized and studied by X-ray diffraction, spectroscopic and computational methods. In the title mol-ecule, which is based on a 1,4-distyryl-2,5-di-meth-oxy-benzene core with p-nitro-substituted terminal benzene rings, the dihedral angle between mean planes of the central fragment and the terminal phenyl ring is 16.46 (6)°. The crystal packing is stabilized by π-π inter-actions. DFT calculations at the B3LYP/6-311 G(d,p) level of theory were used to compare the optimized structures with the experimental data. Energy parameters, including HOMO and LUMO energies, their difference, and vertical excitation and emission energies were obtained.

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