Information card for entry 4089333

Structure parameters

• Formula: C22 H22 O6
• Calculated formula: C22 H22 O6
• SMILES: O1C(C(=C(c2ccccc12)c1ccc(OC)cc1)C(=O)OC)(C)C(=O)OCC
• Title of publication: Palladacycles with a Metal-Bonded sp3-Hybridized Carbon as Intermediates in the Synthesis of 2,2,3,4-Tetrasubstituted 2H-1-Benzopyrans and 1,2-Dihydroquinolines. Effects of Auxiliary Ligands and Substitution at a Palladium-Bonded Tertiary Carbon
• Authors of publication: Lu, Genliang; Portscheller, Janelle L.; Malinakova, Helena C.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 945
• a: 9.9586 ± 0.0018 Å
• b: 22.852 ± 0.004 Å
• c: 8.9984 ± 0.0016 Å
• α: 90°
• β: 111.831 ± 0.003°
• γ: 90°
• Cell volume: 1900.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No