Information card for entry 7156064

Structure parameters

• Chemical name: (Z)-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: 8.858 ± 0.003 Å
• b: 11.306 ± 0.005 Å
• c: 27.121 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2716.1 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No