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3-(4-Chloro-anilino)-5,5-dimethyl-cyclo-hex-2-en-1-one.

ABSTRACT: The asymmetric unit of the title compound, C(14)H(16)ClNO, contains two independent mol-ecules, both with the cyclo-hexene ring in a sofa conformation. In the crystal, N-H?O hydrogen bonds link the mol-ecules related by translation along the a axis into two crystallographically independent chains. Weak C-H?? inter-actions are also observed.

SUBMITTER: Anthal S

PROVIDER: S-EPMC3344021 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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3-(4-Chloro-anilino)-5,5-dimethyl-cyclo-hex-2-en-1-one.

Anthal Sumati S Sambyal Ambika A Bamzai R K RK Kant Rajni R Gupta Vivek K VK

Acta crystallographica. Section E, Structure reports online 20120314 Pt 4

The asymmetric unit of the title compound, C(14)H(16)ClNO, contains two independent mol-ecules, both with the cyclo-hexene ring in a sofa conformation. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules related by translation along the a axis into two crystallographically independent chains. Weak C-H⋯π inter-actions are also observed. ...[more]

PMID: 22589930

Similar Datasets

3-(4-Chloro-anilino)-2,5-dimethyl-cyclo-hex-2-en-1-one.

Project description:In the title compound, C(14)H(16)ClNO, the dihedral angle between the benzene ring and the conjugated part of the cyclo-hexene ring is 61.7 (2)°. Part of the cyclo-hexene ring and one of the attached methyl groups are disordered over two orientations with occupancies of 0.602 (7) and 0.398 (7). In addition, the crystal studied was a racemic twin [Flack parameter = 0.58 (4)]. In the crystal, the mol-ecules are linked into chains in the b-axis direction by inter-molecular N-H⋯O hydrogen bonds. C-H⋯O and C-H⋯Cl inter-actions are also observed.

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2-Iodo-3-(4-meth-oxy-anilino)-5,5-dimethyl-cyclo-hex-2-en-1-one.

Project description:The cyclo-hexene ring in the title compound, C(15)H(18)INO(2), adopts a sofa conformation. The dihedral angle between the cyclo-hexene (through all ring atoms) and benzene rings is 63.3?(1)°. The mol-ecular conformation features an N-H?I short contact and the crystal packing features C-H?O hydrogen bonds.

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3-(2-Amino-5-nitro-anilino)-5,5-dimethyl-cyclo-hex-2-en-1-one 0.25-hydrate.

Project description:The asymmetric unit of the title compound, C(14)H(17)N(3)O(3)·0.25H(2)O, comprises two independent organic mol-ecules and a water mol-ecule lying on a crystallographic twofold rotation axis with 50% site occupancy. In both independent mol-ecules, the cyclo-hexene rings adopt envelope conformations but superposition of the two molecules shows that the flap atoms point in opposite directions. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds inter-connect adjacent mol-ecules into a three-dimensional network. Weak inter-molecular π-π aromatic stacking inter-actions [centroid-centroid distances = 3.4985 (9) and 3.6630 (9) Å] are also observed.

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(E)-3-Hy-droxy-5,5-dimethyl-2-(3-phenyl-prop-2-en-1-yl)cyclo-hex-2-en-1-one.

Project description:Five of the atoms of the six-membered cyclo-hexene ring of the title compound, C(17)H(20)O(2), are essentially coplanar (r.m.s. deviation = 0.006?Å), with the sixth (the dimethyl-methyl C atom) deviating from the mean plane of the five atoms by 0.610?(2)?Å. This plane is nearly perpendicular to the cinnamyl portion, the two planes being aligned at 85.1?(1)°. Two mol-ecules are linked by an O-H?O hydrogen bond about a center of inversion. The cyclo-hexene ring is disordered over two directly overlapping positions. As a result, the hy-droxy group and the keto O atom cannot be distinguished from one another.

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Project description:In the title compound, C16H17ClO, the cyclo-hexene ring adopts a half-chair conformation and the best plane through the six ring atoms makes a dihedral angle of 6.69 (7)° with the chlorophenyl ring. In the crystal, pairs of C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric R 2 (2)(20) dimers. The dimers are linked into an infinite chains along the b-axis direction by further C-H⋯O hydrogen bonds.

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3-Anilino-5,5-di-methyl-cyclo-hex-2-enone.

Project description:In the title mol-ecule, C14H17NO, the 5,5-di-methyl-cyclo-hex-2-enone moiety is attached to an aniline group, the dihedral angle subtended [54.43 (3)°] indicating a significant twist. The hexaneone ring has a half-chair conformation with the C atom bearing two methyl groups lying 0.6384 (8) Å above the plane of the five remaining atoms (r.m.s. deviation = 0.0107 Å). The crystal packing can be described as alternating layers parallel to (-101), which are consolidated by N-H⋯O hydrogen bonds and C-H⋯π inter-actions.

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Crystal structure of 3-amino-5,5-dimethyl-2-[(E)-2-nitro-ethen-yl]cyclo-hex-2-en-1-one.

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3-Hy-droxy-2-[(2-hy-droxy-4,4-dimethyl-6-oxocyclo-hex-1-en-1-yl)(3-nitro-phen-yl)meth-yl]-5,5-dimethyl-cyclo-hex-2-en-1-one.

Project description:Each of the cyclohexenone rings in the title compound, C(23)H(27)NO(6), adopts a half-chair (envelope) conformation with the C atom carrying the methyl groups lying out of the plane defined by the five remaining C atoms; the O atoms lie to the same side of the mol-ecule as the respective >C(CH(3))(2) atoms. The hy-droxy and carbonyl O atoms face each other and are orientated to allow for the formation of two intra-molecular O-H?O hydrogen bonds. In the crystal, the presence of C-H?O contacts leads to the formation of supra-molecular chains along the b axis. These aggregate into layers that stack along c.

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3-Hy-droxy-2-[(4-hy-droxy-3,5-dimeth-oxy-phen-yl)(2-hy-droxy-4,4-dimethyl-6-oxo-cyclo-hex-1-en-1-yl)meth-yl]-5,5-dimethyl-cyclo-hex-2-en-1-one.

Project description:In the title compound, C(25)H(32)O(7), the 3-hy-droxy-5,5-dimethyl-cyclo-hex-2-enone rings adopt slightly distorted envelope conformations with the two planes at the base of the envelope forming dihedral angles of 57.6 (4) and 53.9 (9)° with the benzene ring. There is an intra-molecular hy-droxy-ketone O-H⋯O inter-action between the two substituted cyclo-hexane rings as well as a short intra-molecular phenol-meth-oxy O-H⋯O inter-action.

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2,2'-[(4-Eth-oxy-phen-yl)methyl-ene]bis-(3-hy-droxy-5,5-dimethyl-cyclo-hex-2-en-1-one).

Project description:In the title compound, C(25)H(32)O(5), the two cyclo-hexenone rings have envelope conformations with the C atom bearing two methyl groups as the flap atom in each ring. Relatively strong intra-molecular O-H⋯O hydrogen bonds are observed.

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