Information card for entry 1516153

Structure parameters

• Formula: C11 H11 Br O3
• Calculated formula: C11 H11 Br O3
• SMILES: COc1ccc(c(c1)[C@@H]1[C@@H](C)OC1=O)Br
• Title of publication: Role of Ortho-Substituents on Rhodium-Catalyzed Asymmetric Synthesis of β-Lactones by Intramolecular C-H Insertions of Aryldiazoacetates.
• Authors of publication: Fu, Liangbing; Wang, Hengbin; Davies, Huw M. L.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 3036 - 3039
• a: 12.06 ± 0.002 Å
• b: 12.066 ± 0.002 Å
• c: 14.641 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2130.5 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No