Information card for entry 1516154

Structure parameters

• Formula: C10 H9 Br O3
• Calculated formula: C10 H9 Br O3
• SMILES: Brc1c(cc(OC)cc1)[C@H]1C(=O)OC1
• 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: 6.2085 ± 0.0015 Å
• b: 5.3383 ± 0.0012 Å
• c: 15.239 ± 0.004 Å
• α: 90°
• β: 95.715 ± 0.004°
• γ: 90°
• Cell volume: 502.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0378
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No