Information card for entry 7119995

Structure parameters

• Chemical name: (S)-3-(benzofuran-2-yl)-3-((S)-1-(2,4-dichlorophenyl)allyl)dihydrofuran-2(3H)-one
• Formula: C21 H16 Cl2 O3
• Calculated formula: C21 H16 Cl2 O3
• SMILES: Clc1cc(Cl)ccc1[C@H]([C@@]1(c2oc3c(c2)cccc3)C(=O)OCC1)C=C
• 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: 8.43 ± 0.005 Å
• b: 14.204 ± 0.005 Å
• c: 14.905 ± 0.005 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 1784.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No