Information card for entry 1516152

Structure parameters

• Formula: C16 H13 Br O3
• Calculated formula: C16 H13 Br O3
• SMILES: COc1ccc(c(c1)[C@H]1C(=O)O[C@H]1c1ccccc1)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: 7.952 ± 0.002 Å
• b: 12.184 ± 0.004 Å
• c: 14.721 ± 0.004 Å
• α: 90°
• β: 92.596 ± 0.004°
• γ: 90°
• Cell volume: 1424.8 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No