Information card for entry 4125614

Structure parameters

• Formula: C22 H21 Br O3
• Calculated formula: C22 H21 Br O3
• SMILES: Brc1ccc(cc1)[C@H](C)[C@](O)(C(=O)OCC)c1ccc2ccccc2c1
• Title of publication: Synthesis of Complex Tertiary Glycolates by Enantioconvergent Arylation of Stereochemically Labile α-Keto Esters.
• Authors of publication: Bartlett, Samuel L.; Keiter, Kimberly M.; Johnson, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.8041 ± 0.0003 Å
• b: 5.9064 ± 0.0002 Å
• c: 19.9549 ± 0.0008 Å
• α: 90°
• β: 94.7261 ± 0.0017°
• γ: 90°
• Cell volume: 916.68 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0233
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No