Information card for entry 7156066

Structure parameters

• Chemical name: (E)-2-chloro-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
• Formula: C16 H13 Cl O2
• Calculated formula: C16 H13 Cl O2
• SMILES: C(=C(\Cl)C(=O)c1ccccc1)/c1ccc(cc1)OC
• 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: 14.28 ± 0.02 Å
• b: 9.823 ± 0.014 Å
• c: 9.912 ± 0.014 Å
• α: 90°
• β: 98.27 ± 0.02°
• γ: 90°
• Cell volume: 1376 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.685
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No