Information card for entry 7156062

Structure parameters

• Chemical name: (Z)-2-chloro-3-(2,3-dihydrobenzofuran-2-yl)-1-phenylprop-2-en-1-one
• Formula: C17 H11 Cl O2
• Calculated formula: C17 H11 Cl O2
• SMILES: C(=C(\Cl)C(=O)c1ccccc1)\c1oc2c(c1)cccc2
• Title of publication: E-Z isomerization in Suzuki cross-couplings of haloenones: ligand effects and evidence for a separate catalytic cycle.
• Authors of publication: Chehal, Navneet K.; Budzelaar, Peter H. M.; Hultin, Philip G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1134 - 1143
• a: 6.1663 ± 0.0008 Å
• b: 12.6929 ± 0.0011 Å
• c: 17.4233 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1363.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No