Information card for entry 1570132

Structure parameters

• Formula: C68 H50 Br2 O12
• Calculated formula: C68 H50 Br2 O12
• Title of publication: Construction of 4-hydroxycoumarin derivatives with adjacent quaternary and tertiary stereocenters <i>via</i> ternary catalysis.
• Authors of publication: Zhang, Mengchu; Zhang, Tianyuan; Yu, Sifan; Qiu, Huang; Yusuf, Abdulla; Xu, Xinfang; Qian, Yu; Hu, Wenhao
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 42
• Pages of publication: 11850 - 11857
• a: 8.6733 ± 0.0003 Å
• b: 17.8722 ± 0.0004 Å
• c: 19.6955 ± 0.0005 Å
• α: 66.991 ± 0.002°
• β: 86.552 ± 0.002°
• γ: 87.993 ± 0.002°
• Cell volume: 2804.82 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No