Information card for entry 7119994

Structure parameters

• Chemical name: (R,R)-19
• Formula: C22 H17 Br O3
• Calculated formula: C22 H17 Br O3
• SMILES: Brc1ccc(cc1)[C@H]1C=CCc2c(oc3c2cccc3)[C@@]21C(=O)OCC2
• Title of publication: Iridium-catalysed asymmetric allylic alkylation of benzofuran γ-lactones followed by heteroaromatic Cope rearrangement: study of an unusual reaction sequence.
• Authors of publication: Bos, Maxence; Riguet, Emmanuel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 4997 - 5000
• a: 9.629 ± 0.005 Å
• b: 17.514 ± 0.005 Å
• c: 10.738 ± 0.005 Å
• α: 90 ± 0°
• β: 98.23 ± 0.005°
• γ: 90 ± 0°
• Cell volume: 1792.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0268
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No