Information card for entry 4514881

Structure parameters

• Formula: C17 H16 Br2 O5
• Calculated formula: C17 H16 Br2 O5
• Title of publication: Enantioselective Synthesis of Chiral Medium-Sized Cyclic Compounds via Tandem Cycloaddition/Cope Rearrangement Strategy
• Authors of publication: Gao, Xing; Xia, Miaoren; Yuan, Chunhao; Zhou, Leijie; Sun, Wei; Li, Cheng; Wu, Bo; Zhu, Dongyu; Zhang, Cheng; Zheng, Bing; Wang, Dongqi; Guo, Hongchao
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1645
• a: 20.647 ± 0.0006 Å
• b: 10.3884 ± 0.0002 Å
• c: 17.2385 ± 0.0005 Å
• α: 90°
• β: 114.021 ± 0.004°
• γ: 90°
• Cell volume: 3377.26 ± 0.19 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No