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3-Hydr-oxy-5,5-dimethyl-2-(2-oxo-propyl)cyclo-hex-2-enone.

ABSTRACT: The title compound, C(11)H(16)O(3), was obtained by reaction of dimedone, 5,5-dimethylcyclohexane-1,3-dione, and α-chloro-acetone. The cyclo-hexenone ring exhibits an envelope conformation with puckering amplitudes Q = 0.433 (2) and Φ = -109.0 (3)°. The 2-oxopropyl fragment is almost perpendicular to the cyclo-hexa-none ring [dihedral angle = 77.72 (8)°]. In the crystal, the mol-ecules are linked to each other through O-H⋯O hydrogen bonding, building a chain parallel to the b axis.

SUBMITTER: Martinez R

PROVIDER: S-EPMC2971976 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2,5-Dimethyl-3-[4-(trifluoro-meth-oxy)anilino]-cyclo-hex-2-enone.

Project description:In the title compound, C(15)H(16)F(3)NO(2), the dihedral angle between the benzene ring and the conjugated part of the cyclo-hexene ring is 60.00 (8)°. The non-conjugated part of the cyclohexene ring and the trifluoro-methyl group are both disordered over two sets of sites with occupancies of 0.835 (2) and 0.165 (2). In the crystal, mol-ecules are linked into chains along [010] by inter-molecular N-H⋯O hydrogen bonds. Weak inter-molecular C-H⋯O inter-actions also occur.

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

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3-[(1-Hy-droxy-1-phenyl-propan-2-yl)amino]-5,5-dimethyl-cyclo-hex-2-enone.

Project description:The asymmetric unit of the title compound, C(17)H(23)NO(2), consists of two crystallographically independent mol-ecules (A and B). The cyclo-hexene rings in both mol-ecules adopt an envelope conformation. In the crystal, independent mol-ecules, A and B, are each linked by inter-molecular bifurcated (N,O)-H⋯O hydrogen bonds, generating R(2) (1)(7) ring motifs and forming infinite chains along the b axis.

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5,5-Bis(hydroxy-meth-yl)-3-methyl-cyclo-hex-2-enone.

Project description:In the title compound, C(9)H(14)O(3), the cyclo-hexenone ring has an envelope conformation; the flap atom (with the hydroxy-methyl groups attached) is displaced by 0.582?(4)?Å from the plane of the other five ring atoms. The crystal structure contains an inter-molecular O-H?O hydrogen-bonded ring.

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3-[(E)-2-(2-Meth-oxy-phen-yl)vin-yl]-5,5-di-methyl-cyclo-hex-2-enone.

Project description:The title compound, C17H20O2, has an E conformation about the bridging C=C bond. The cyclo-hexene ring adopts an envelope conformation with the dimethyl-substituted C atom as the flap. Its mean plane makes a dihedral angle of 7.20?(12)° with the benzene ring. In the crystal, neighbouring mol-ecules are connected via C-H?O hydrogen bonds, forming chains running along the a-axis direction.

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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-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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3-[(1-Bromo-naphthalen-2-yl)meth-oxy]-5,5-di-methyl-cyclo-hex-2-enone.

Project description:In the title compound, C19H19BrO2, the cyclo-hexenone ring adopts an envelope conformation with the C atom bearing the methyl substituents as the flap. In the crystal, weak ?-? stacking is observed between parallel aromatic rings of adjacent mol-ecules, the centroid-centroid distance being 3.694?(6)?Å. The entire bromonaphthylmethyl unit is disordered over two orientations, with a site-occupancy ratio of 0.5214?(19):0.4786?(19).

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Crystal structure of 3-hy-droxy-2-(4-hy-droxy-3-meth-oxy-phenyl-methyl)-5,5-di-methyl-cyclo-hex-2-enone.

Project description:In the title compound, C16H20O4, a new starting compound for the synthesis of various heterocycles, the partially saturated six-membered ring adopts a sofa conformation. An intra-molecular O-H⋯O hydrogen bond is observed in the guaiacol residue. In the crystal, mol-ecules are assembled into a sheet structure parallel to the ab plane via O-H⋯O hydrogen bonds. The hydrogen-bond pattern is described by an R44(28) graph-set motif. The sheets are further linked by C-H⋯O hydrogen bonds into a three-dimensional network.

| S-EPMC6002819 | biostudies-literature

Syntheses and structures of two benzoyl amides: 2-chloro-4-eth-oxy-3,5-dimeth-oxy-<i>N</i>-(3-oxo-cyclo-hex-1-en-1-yl)benzamide and 2-chloro-<i>N</i>-(5,5-dimethyl-3-oxo-cyclo-hex-1-en-1-yl)-4-eth-oxy-3,5-di-meth-oxy-benzamide.

Project description:The first title benzoyl amide, C17H20ClNO5 (3a), crystallizes in the monoclinic space group P21/c with Z = 4 and the second, C19H24ClNO5 (3b), also crystallizes in P21/c with Z = 8 (Z' = 2), thus there are two independent mol-ecules in the asymmetric unit. In 3a, the phenyl ring makes a dihedral angle of 50.8 (3)° with the amide moiety with the C=O group on the same side of the mol-ecule as the C-Cl group. One meth-oxy group is almost in the plane of the benzene ring, while the eth-oxy and other meth-oxy substituent are arranged on opposite sides of the ring with the eth-oxy group occupying the same side of the ring as the C=O group in the amide moiety. For one of the two mol-ecules in 3b, both the amide and 5,5-dimethyl-3-oxo-cyclo-hex-1-en-1-yl moieties are disordered over two sets of sites with occupancies of 0.551 (2)/0.449 (2) with the major difference between the two conformers being due to the conformation adopted by the cyclo-hex-2-en-1-one ring. The three mol-ecules in 3b (i.e., the undisordered mol-ecule and the two disorder components) differ in the arrangement of the subsituents on the phenyl ring and the conformation adopted by their 5,5-dimethyl-3-oxo-cyclo-hex-1-en-1-yl moieties. In the crystal of 3a, N-H⋯O hydrogen bonds link the mol-ecules into a zigzag chain propagating in the [001] direction. For 3b a combination of C-H⋯O and N-H⋯O inter-molecular inter-actions link the mol-ecules into a zigzag ribbon propagating in the [001] direction.

| S-EPMC8061103 | biostudies-literature

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