Information card for entry 4107153

Structure parameters

• Formula: C23 H25 Br O5
• Calculated formula: C23 H25 Br O5
• SMILES: Brc1ccc(cc1)[C@@H](OCc1ccccc1)[C@H](C=C)CC(C(=O)OC)C(=O)OC
• Title of publication: Polarity Inversion of Donor-Acceptor Cyclopropanes: Disubstituted δ-Lactones via Enantioselective Iridium Catalysis
• Authors of publication: Joseph Moran; Austin G. Smith; Ryan M. Carris; Jeffrey S. Johnson; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18618 - 18621
• a: 9.6585 ± 0.0012 Å
• b: 8.3766 ± 0.001 Å
• c: 13.0807 ± 0.0015 Å
• α: 90°
• β: 97.107 ± 0.004°
• γ: 90°
• Cell volume: 1050.2 ± 0.2 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: 0.0365
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No