Information card for entry 7154632

Structure parameters

• Formula: C20 H17 Br2 F O4
• Calculated formula: C20 H17 Br2 F O4
• SMILES: Brc1cc(/C=C/[C@H](c2cc(Br)ccc2)C(F)(C(=O)OC)C(=O)OC)ccc1
• Title of publication: Enantioselective synthesis of monofluorinated allylic compounds: Pd-catalyzed asymmetric allylations of dimethyl 2-fluoromalonate using new N-sulfinyl-based ligands.
• Authors of publication: Gao, Ning; Zhao, Xiao-Ming; Cai, Cheng-Si; Cai, Jue-Wang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 9551 - 9558
• a: 11.651 ± 0.004 Å
• b: 5.9117 ± 0.0018 Å
• c: 14.797 ± 0.005 Å
• α: 90°
• β: 96.518 ± 0.004°
• γ: 90°
• Cell volume: 1012.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No