Information card for entry 4109054

Structure parameters

• Chemical name: (E)-5-Benzoyloxymethylenecyclohex-3-ene-1,1-dicarboxylic Acid Dimethyl Ester
• Formula: C18 H18 O6
• Calculated formula: C18 H18 O6
• SMILES: C1(CC=CC(=C\OC(=O)c2ccccc2)\C1)(C(=O)OC)C(=O)OC
• Title of publication: Ruthenium-Catalyzed Carboxylative Cyclization of 1,6-Diynes
• Authors of publication: Hahn Kim; Stephen D. Goble; Chulbom Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1030 - 1031
• a: 10.035 ± 0.0002 Å
• b: 6.3816 ± 0.0001 Å
• c: 13.8107 ± 0.0003 Å
• α: 90°
• β: 108.672 ± 0.001°
• γ: 90°
• Cell volume: 837.88 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No