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Crystal structure of methyl 2-(2H-1,3-benzodioxol-5-yl)-7,9-di-bromo-8-oxo-1-oxa-spiro-[4.5]deca-2,6,9-triene-3-car-boxyl-ate.

Martins LJ, Simoni Dde A, Aparicio R, Coelho F - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: With respect to the central five-membered ring, the brominated cyclo-hexa-dienone ring, the benzodioxol ring and the carboxyl-ate fragment make C-O-C-C, O-C-C-C and C-C-C-O dihedral angles of -122.11 (8), -27.20 (11) and -8.40 (12)°, respectively.An intra-molecular C-H⋯O hydrogen bond occurs.In the crystal, mol-ecules are linked by non-classical C-H⋯O and C-H⋯Br hydrogen bonds resulting in a molecular packing in which the brominated rings are in a head-to-head orientation, forming well marked planes parallel to the b axis.

View Article: PubMed Central - HTML - PubMed

Affiliation: Laboratory of Synthesis of Natural Products and Drugs, Institute of Chemistry, University of Campinas, PO Box 6154 - 13083-970, Campinas, SP, Brazil.

ABSTRACT
The title compound, C18H12Br2O6, was synthesized from Morita-Baylis-Hillman adducts. It incorporates the bromin-ated spiro-hexa-dienone moiety typically exhibited by compounds of this class that exhibit biological activity. Both the brominated cyclo-hexa-dienone and the central five-membered rings are nearly planar (r.m.s. deviations of 0.044 and 0.016 Å, respectively), being almost perpendicularly oriented [inter-planar angle = 89.47 (5)°]. With respect to the central five-membered ring, the brominated cyclo-hexa-dienone ring, the benzodioxol ring and the carboxyl-ate fragment make C-O-C-C, O-C-C-C and C-C-C-O dihedral angles of -122.11 (8), -27.20 (11) and -8.40 (12)°, respectively. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, mol-ecules are linked by non-classical C-H⋯O and C-H⋯Br hydrogen bonds resulting in a molecular packing in which the brominated rings are in a head-to-head orientation, forming well marked planes parallel to the b axis.

No MeSH data available.


The molecular structure of the title compound with atom labels and 50% probability displacement ellipsoids.
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Fap1: The molecular structure of the title compound with atom labels and 50% probability displacement ellipsoids.


Crystal structure of methyl 2-(2H-1,3-benzodioxol-5-yl)-7,9-di-bromo-8-oxo-1-oxa-spiro-[4.5]deca-2,6,9-triene-3-car-boxyl-ate.

Martins LJ, Simoni Dde A, Aparicio R, Coelho F - Acta Crystallogr Sect E Struct Rep Online (2014)

The molecular structure of the title compound with atom labels and 50% probability displacement ellipsoids.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257376&req=5

Fap1: The molecular structure of the title compound with atom labels and 50% probability displacement ellipsoids.
Bottom Line: With respect to the central five-membered ring, the brominated cyclo-hexa-dienone ring, the benzodioxol ring and the carboxyl-ate fragment make C-O-C-C, O-C-C-C and C-C-C-O dihedral angles of -122.11 (8), -27.20 (11) and -8.40 (12)°, respectively.An intra-molecular C-H⋯O hydrogen bond occurs.In the crystal, mol-ecules are linked by non-classical C-H⋯O and C-H⋯Br hydrogen bonds resulting in a molecular packing in which the brominated rings are in a head-to-head orientation, forming well marked planes parallel to the b axis.

View Article: PubMed Central - HTML - PubMed

Affiliation: Laboratory of Synthesis of Natural Products and Drugs, Institute of Chemistry, University of Campinas, PO Box 6154 - 13083-970, Campinas, SP, Brazil.

ABSTRACT
The title compound, C18H12Br2O6, was synthesized from Morita-Baylis-Hillman adducts. It incorporates the bromin-ated spiro-hexa-dienone moiety typically exhibited by compounds of this class that exhibit biological activity. Both the brominated cyclo-hexa-dienone and the central five-membered rings are nearly planar (r.m.s. deviations of 0.044 and 0.016 Å, respectively), being almost perpendicularly oriented [inter-planar angle = 89.47 (5)°]. With respect to the central five-membered ring, the brominated cyclo-hexa-dienone ring, the benzodioxol ring and the carboxyl-ate fragment make C-O-C-C, O-C-C-C and C-C-C-O dihedral angles of -122.11 (8), -27.20 (11) and -8.40 (12)°, respectively. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, mol-ecules are linked by non-classical C-H⋯O and C-H⋯Br hydrogen bonds resulting in a molecular packing in which the brominated rings are in a head-to-head orientation, forming well marked planes parallel to the b axis.

No MeSH data available.