Information card for entry 7125053

Structure parameters

• Chemical name: lactone
• Formula: C16 H13 Br I O3
• Calculated formula: C16 H13 Br I O3
• Title of publication: Enantioselective construction of branched 1,3-dienyl substituted quaternary carbon stereocenters by asymmetric allenyl Claisen rearrangement.
• Authors of publication: Liu, Yangbin; Hu, Haipeng; Lin, Lili; Hao, Xiaoyu; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 80
• Pages of publication: 11963 - 11966
• a: 7.5432 ± 0.0002 Å
• b: 12.7924 ± 0.0003 Å
• c: 17.2791 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1667.36 ± 0.08 ų
• Cell temperature: 293.1 ± 0.2 K
• Ambient diffraction temperature: 293.1 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No