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5-Nitro-1-n-octyl-1H-benzimidazol-2(3H)-one.

ABSTRACT: The benzimidazolone part of the mol-ecule of the title compound, C(15)H(21)N(3)O(3), is almost planar (r.m.s. deviation = 0.007 Å) with its mean plane aligned at a dihedral angle of 10.4 (3)° with respect to the mean plane of the nitro substituent. In the crystal, two mol-ecules are disposed about a center of inversion, generating an N-H⋯O hydrogen-bonded cyclic dimer with R(2) (2)(8) graph-set motif.

SUBMITTER: Ouzidan Y

PROVIDER: S-EPMC3052093 | biostudies-literature |

REPOSITORIES: biostudies-literature

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1-Octyl-1H-benzimidazol-2(3H)-one.

Project description:In the title compound, C(15)H(22)N(2)O, the octyl group adopts an all-trans conformation. In the crystal, mol-ecules form centrosymmetric dimers with an R(2) (2)(8) graph-set motif, linked by pairs of N-H?O hydrogen bonds. In addition, C-H?O contacts are observed.

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1-Decyl-6-nitro-1H-benzimidazol-2(3H)-one.

Project description:The title mol-ecule, C(17)H(25)N(3)O(3), is built up from fused six- and five-membered rings linked to a -C(10)H(21) chain. The fused-ring system is essentially planar, the largest deviation from the mean plane being 0.009?(2)?Å. The chain is roughly perpendic-ular to this plane, making a dihedral angle of 79.5?(2)°. In the crystal, N-H?O hydrogen bonds build infinite chains along [010]. There are channels in the structure containing disordered hexane. The contribution of this solvent to the scattering power was suppressed using the SQUEEZE option in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155].

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1-Allyl-5-nitro-1H-benzimidazol-2(3H)-one.

Project description:The benzimidazolone residue in the title mol-ecule, C10H9N3O3, is almost planar, with the largest deviation from the mean plane being 0.016?(2)?Å for the C atom linked to the nitro group. This plane is nearly perpendicular to the 1-allyl chain as indicated by the C-N-C-C torsion angle of 90.9?(3)°. The fused-ring system makes a dihedral angle of 5.6?(3)° with the nitro group, leading to a synperiplanar conformation. In the crystal, zigzag supra-molecular chains are formed along the a axis by N-H?O hydrogen bonds.

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5-Nitro-1-nonyl-1H-benzimidazol-2(3H)-one.

Project description:In the title mol-ecule, C(16)H(23)N(3)O(3), the dihedral angle between the benzimidazole and nitro group planes is 5.34 (9)° and the dihedral angle between the benzimidazole and aliphatic chain mean planes is 73.23 (5)°. The C-C-C-C torsion angles (about 176°) of the nonyl group indicate an all-anti-periplanar conformation. In the crystal, adjacent mol-ecules are linked by pairs of N-H⋯O hydrogen bonds into inversion dimers. These mol-ecules are further connected through C-H⋯O inter-actions, building tapes parallel to (22).

| S-EPMC3052022 | biostudies-literature

1-n-Decyl-5-nitro-1H-benzimidazol-2(3H)-one.

Project description:The benzimidazolone part of the title mol-ecule, C(17)H(25)N(3)O(3), is almost planar (r.m.s. deviation = 0.016 Å) and its mean plane is aligned at 7.9 (4) ° with respect to the mean plane of the nitro substituent. In the crystal, two mol-ecules are disposed about a center of inversion, generating a N-H⋯O hydrogen-bonded cyclic dimer with a R(2) (2)(8) graph-set motif.

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5-Nitro-1,3-bis-(prop-2-yn-yl)-1H-1,3-benzimidazol-2(3H)-one.

Project description:The title compound, C13H9N3O3, crystallizes with two identical but differently oriented mol-ecules in the asymmetric unit, the dihedral angle between the fused-ring systems of the two molecules being 64.39?(7)°. The two prop-2-ynyl chains are located on opposite sides of the mol-ecule and are nearly perpendicular to the fused ring plane, as indicated by the C-N-C-C torsion angles in the range 106.0?(3)-113.4?(3)°. In the crystal, the two mol-ecules are linked through C-H?O hydrogen bonds into dimers, which are subsequently linked by further C-H?O inter-actions, building a three-dimensional network.

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1-Nonyl-1H-benzimidazol-2(3H)-one.

Project description:The crystal structure of the title compound, C(16)H(24)N(2)O, is built up from two fused six- and five-membered rings linked to C(9)H(19) chains. The fused-ring system is essentially planar, the largest deviation from the mean plane being 0.009?(2)?Å. The chain is nearly perpendicular to this plane [dihedral angle = 80.27?(17)°]. In the crystal, inter-molecular N-H?O hydrogen bonds form dimers with an R(2) (2)(8) graph-set motif. These dimers are further connected through C-H?O hydrogen bonds, building sheets parallel to (100).

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1-Benzyl-1H-benzimidazol-2(3H)-one.

Project description:The fused five- and six-membered rings in the title compound, C(14)H(12)N(2)O, are essentially planar, the largest deviation from the mean plane being 0.023?(2)?Å. The dihedral angle between the benzimidazole mean plane and the phenyl ring is 68.50?(6)°. In the crystal, each mol-ecule is linked to its symmetry equivalent created by a crystallographic inversion center by pairs of N-H?O hydrogen bonds, forming inversion dimers.

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1-Allyl-1H-1,3-benzimidazol-2(3H)-one.

Project description:The fused five- and six-membered rings in the title compound, C(10)H(10)N(2)O, are approximately coplanar, with an r.m.s. deviation of 0.008?Å. The mean plane of the allyl group is roughly perpendicular to the mean plane of the 1,3-benzimidazol-2(3H)-one system, making a dihedral angle of 86.1?(2)°. In the crystal, each mol-ecule is linked to its symmetry equivalent partner by a pair of N-H?O and C-H?O hydrogen bonds.

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1-Isopropenyl-1H-1,3-benzimidazol-2(3H)-one.

Project description:In the title N-substituted benzimidazol-2-one, C(10)H(10)N(2)O, the fused ring system is almost planar (r.m.s. deviation = 0.01?Å) and aligned at 57.9?(1)° with respect to the propenyl fragment. In the crystal, adjacent mol-ecules are linked by pairs of N-H?O hydrogen bonds into inversion dimers.

| S-EPMC2979410 | biostudies-literature

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