Information card for entry 4130859

Structure parameters

• Formula: C20 H19 Br O2
• Calculated formula: C20 H19 Br O2
• SMILES: Brc1ccc(C(=O)OCC[C@@H]2C[C@H]2/C=C/c2ccccc2)cc1
• Title of publication: Nickel-Catalyzed Cross-Electrophile Coupling of Alkyl Fluorides: Stereospecific Synthesis of Vinylcyclopropanes.
• Authors of publication: Erickson, Lucas W.; Lucas, Erika L.; Tollefson, Emily J.; Jarvo, Elizabeth R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 42
• Pages of publication: 14006 - 14011
• a: 5.4275 ± 0.0005 Å
• b: 18.9357 ± 0.0017 Å
• c: 16.5145 ± 0.0015 Å
• α: 90°
• β: 91.1186 ± 0.0012°
• γ: 90°
• Cell volume: 1696.9 ± 0.3 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No