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7-Bromo-9-(2-hy-droxy-4,4-dimethyl-6-oxocyclo-hex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetra-hydro-1H-xanthen-1-one.

ABSTRACT: In the xanthene ring system of the title compound, C(23)H(25)BrO(4), the 4H-pyran ring is almost planar [maximum deviation = 0.040?(3)?Å] and the cyclo-hexene ring adopts a sofa conformation. The cyclo-hexene ring attached to the xanthene system is puckered [Q(T) = 0.427?(3)?Å, ? = 55.0?(4) ° and ? = 164.4?(6) °]. In the crystal, mol-ecules are linked to each other by O-H?O and C-H?O hydrogen bonds.

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC3379303 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

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7-Bromo-9-(2-hy-droxy-4,4-dimethyl-6-oxocyclo-hex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetra-hydro-1H-xanthen-1-one.

Mohamed Shaaban K SK Akkurt Mehmet M Abdelhamid Antar A AA Fanwick Phillip E PE Potgeiter Herman H

Acta crystallographica. Section E, Structure reports online 20120512 Pt 6

In the xanthene ring system of the title compound, C(23)H(25)BrO(4), the 4H-pyran ring is almost planar [maximum deviation = 0.040 (3) Å] and the cyclo-hexene ring adopts a sofa conformation. The cyclo-hexene ring attached to the xanthene system is puckered [Q(T) = 0.427 (3) Å, θ = 55.0 (4) ° and ϕ = 164.4 (6) °]. In the crystal, mol-ecules are linked to each other by O-H⋯O and C-H⋯O hydrogen bonds. ...[more]

PMID: 22719501

Similar Datasets

9-(2-Hy-droxy-4,4-dimethyl-6-oxocyclo-hex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetra-hydro-1H-xanthen-1-one.

Project description:The cyclo-hexene ring that constitutes a part of the tetra-hydroxanthene fused-ring system of the title compound, C(23)H(26)O(4), adopts a flattened half-chair conformation that approximates an envelope conformation (in which the methyl-ene C atom bearing the two methyl substituents represents the flap) as five of the six atoms lie approximately on a plane (r.m.s. deviation = 0.020?Å). The mean plane of the cyclo-hexene ring with the hy-droxy substituent is approximately perpendicular to the mean plane of the tetra-hydroxanthene system. In the crystal, adjacent mol-ecules are linked by O-H?O(carbon-yl) hydrogen bonds into a chain running along the b axis.

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9-(2-Hy-droxy-6-oxocyclo-hex-1-en-1-yl)-2,3,4,9-tetra-hydro-1H-xanthen-1-one.

Project description:In the xanthene ring system in the title compound, C19H18O4, the 4H-pyran ring has a maximum deviation of 0.110?(2)?Å from planarity and the cyclo-hexene ring exhibits a puckered conformation [puckering parameters Q T = 0.452?(3)?Å, ? = 57.0?(4) and ? = 131.7?(4)°]. The cyclo-hexene ring attached to the xanthene system adopts an envelope conformation, with the middle of the three methylene C atoms as the flap atom. In the crystal, O-H?O and C-H?O hydrogen bonds form infinite chains of R 1 (2)(6) ring motifs along [100] with the xanthene groups arranged in an alternating zigzag manner.

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7-Bromo-4-(7-bromo-3,3-dimethyl-1-oxo-2,3,4,9-tetra-hydro-1H-xanthen-9-yl)-3,3-dimethyl-2,3-dihydroxanthen-1(4H)-one ethanol solvate.

Project description:The title compound, C(30)H(26)Br(2)O(4)·C(2)H(5)OH, was synthesized from the reaction between 5-bromo-salicybenzaldehyde and 5,5-dimethyl-1,3-cyclo-hexa-nedione. The crystal packing is stabilized by inter-molecular O-H?O hydrogen bonds and C-H?O inter-actions.

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Project description:The six-membered cyclo-hexene ring in the title compound, C(26)H(38)BrNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.651?(3)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.051?Å). The mol-ecular conformation is stabilized by an N-H?S hydrogen bond. The title compound is isomorphous with n-undeca-nyl 2-(4-chloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbodithio-ate.

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Benzyl 2-(4-bromo-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbodithio-ate: first triclinic polymorph.

Project description:The six-membered cyclo-hexene ring in the title compound, C(22)H(22)BrNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.686?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.025?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

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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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n-Butyl 2-(2,4-dichloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbo-dithio-ate.

Project description:The cyclo-hexene ring in the title compound, C(19)H(23)Cl(2)NOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.630?(2)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.020?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

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n-Undeca-nyl 2-(4-chloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(26)H(38)ClNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.642?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.053?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

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2-Hydroxy-ethyl 2-(2,4-dichloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(17)H(19)Cl(2)NOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.716?(3)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.072?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond. The hydr-oxy group engages in inter-molecular O-H?O hydrogen bonding with adjacent acceptor atoms to generate a zigzag chain running along the c axis.

| S-EPMC2968539 | biostudies-literature

n-Undeca-nyl 2-(2,4-dichloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(26)H(37)Cl(2)NOS(2), adopts an envelope-shaped conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.658?(7)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.005?Å). The mol-ecular conformation is stabilized by an N-H?S hydrogen bond.

| S-EPMC2968650 | biostudies-literature

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