Information card for entry 7131502

Structure parameters

• Formula: C29 H22 Cl N O6
• Calculated formula: C29 H22 Cl N O6
• SMILES: Clc1c(/C=C(C(=O)OC)\COC(=O)c2c(cccc2)C#N)cc(/C(=C/C(=O)OC)c2ccccc2)cc1
• Title of publication: Palladium-catalyzed remote <i>meta</i>-C-H olefination of cinnamates.
• Authors of publication: Bakthadoss, Manickam; Hussain, Mir Ashiq; Reddy, Tadiparthi Thirupathi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 35
• Pages of publication: 5249 - 5252
• a: 11.1628 ± 0.0005 Å
• b: 20.3645 ± 0.001 Å
• c: 10.9319 ± 0.0005 Å
• α: 90°
• β: 95.967 ± 0.002°
• γ: 90°
• Cell volume: 2471.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No