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1,2-Dimeth-oxy-3-[(E)-2-nitro-ethen-yl]benzene.

ABSTRACT: The title compound, C(10)H(11)NO(4), was synthesized via condensation of 2,3-dimeth-oxy-benzaldehyde with nitro-methane using microwave irradiation without solvent. The H atoms of the -CH=CH- group are in a trans configuration. The dihedral angle between the mean planes of the benzene ring and the nitro-alkenyl group is 23.90 (6)°.

SUBMITTER: Ren Y

PROVIDER: S-EPMC3007981 | biostudies-literature |

REPOSITORIES: biostudies-literature

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1-Eth-oxy-2-meth-oxy-4-[2-(4-nitro-phen-yl)ethen-yl]benzene.

Project description:In the title mol-ecule, C(17)H(17)NO(4), the dihedral angle between the two aromatic rings is 42.47 (7)°. The nitro group is twisted by 7.44 (11)° out of the plane of the ring to which it is attached. The methoxy and ethoxy group O atoms deviate significantly from the phenyl ring [by 0.0108 (11) and 0.0449 (11) Å, respectively]. The crystal structure is stabilized by C-H⋯π inter-actions.

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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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(E)-1-Nitro-4-(2-nitro-ethen-yl)benzene.

Project description:The asymmetric unit of the title compound, C(8)H(6)N(2)O(4), consists of two independent mol-ecules with similar geometries, each adopting a trans configuration about the olefinic double bond. The two mol-ecules are both almost planar (r.m.s. deviations = 0.034 and 0.035?Å) and form a dihedral angle of 83.62?(2)°. Short N?O contacts [2.834?(3)-2.861?(3)?Å] are observed between the nitro groups of neighbouring mol-ecules, with the O atom located directly atop the p orbital of the N atom. In the crystal, the mol-ecules are linked into a three-dimensional network by the N?O inter-actions and by C-H?O hydrogen bonds.

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2-[4-(2,6-Dimeth-oxy-phen-yl)but-yl]-1,3-dimeth-oxy-benzene.

Project description:The title compound, C(20)H(26)O(4), crystallizes such that the alkyl chain adopts an all-anti conformation. The crystal packing displays edge-to-face arene-arene inter-actions with a dihedral angle of 87°. The complete molecule is generated by inversion symmetry.

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4,4'-Bis[2-(3,5-dimeth-oxy-phen-yl)ethen-yl]biphen-yl.

Project description:The title compound, C(32)H(30)O(4), crystallizes with three different conformers of the same mol-ecule in the asymmetric unit, which explains the unusually large unit cell volume. The supra-molecular structure is based on inter-actions involving the meth-oxy groups [C?O contacts between 3.090?(2) and 3.204?(2)?Å, and C-H?O contacts between (normalized) 2.40 and 2.71?Å], ?-? stacking of the electron-rich meth-oxy-substituted rings [centroid-centroid distances of 3.6454?(9)-3.738?(1)?Å] and C-H?? contacts (normalized, 2.62-2.97Å).

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3,4-Dimeth-oxy-4'-nitro-1,1'-biphen-yl.

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Project description:In the title compound, C(21)H(18)O(5)S(2), the two sulfur-bound phenyl rings lie on opposite sides of the meth-oxy-phenyl group, making dihedral angles of 77.58?(8) and 87.45?(8)°with it. The dihedral angle between the sulfur-bound phenyl rings is 57.31?(8)°. In the crystal, ?-? stacking is observed between the two sulfur-bound phenyl rings, with a centroid-centroid distance of 3.878?(1)?Å and a dihedral angle of 7.58?(8)°. The mol-ecules are linked by weak C-H?O and C-H?? contacts.

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2,3-Dibromo-1-[4-(2,3-dibromo-4,5-di-meth-oxy-benz-yl)-2,5-dimeth-oxy-benz-yl]-4,5-dimeth-oxy-benzene.

Project description:The mol-ecule of the title compound, C(26)H(26)Br(4)O(6), is located around a crystallographic inversion center. The dihedral angle between the central benzene ring and the outer benzene ring is 89.26?(1)°.

| S-EPMC3009213 | biostudies-literature

(2,7-Dimeth-oxy-naphthalen-1-yl)(3-nitro-phen-yl)methanone.

Project description:The title compound, C(19)H(15)NO(5), has an intra-molecular C-H?O=C hydrogen bond between a naphthalene H atom and the O atom of the carbonyl group. The inter-planar angle between the naphthalene ring system and the benzene ring is 69.59?(5)°. The dihedral angle between the bridging carbonyl C-C(=O)-C plane and the naphthalene ring system is 61.02?(6)°, which is far larger than that between the bridging carbonyl plane and the benzene ring [12.68?(7)°]. The nitro group is slightly out of the plane of the benzene ring [O-N-C-C torsion angle = 4.97?(17)°]. In the crystal, the packing is mainly stabilized by C-H?O inter-actions between an H atom of the benzene ring and an O atom of the nitro group.

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Project description:In the title compound, C(11)H(19)N(3)O(5), the six-membered ring displays a half-chair conformation and the imidazolidine ring is essentially planar (r.m.s. deviation = 0.088 Å). An inter-molecular hydrogen bond between the hy-droxy O atom and a nitro O atom stabilizes the crystal packing.

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