Information card for entry 7119865

Structure parameters

• Formula: C22 H17 Cl O4
• Calculated formula: C22 H17 Cl O4
• SMILES: Clc1cc([C@@H]2c3c(O[C@@H]4[C@H]2C(=O)CCC4)c2ccccc2oc3=O)ccc1
• Title of publication: Discovery of temperature-dependent, autoinductive reversal of enantioselectivity: palladium-mediated [3+3]-annulation of 4-hydroxycoumarins.
• Authors of publication: Wang, Shasha; Xiao, Junan; Li, Jun; Xiang, Haoyue; Wang, Chaoming; Chen, Xiaoqing; Carter, Rich G.; Yang, Hua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 32
• Pages of publication: 4441 - 4444
• a: 9.3404 ± 0.001 Å
• b: 11.2518 ± 0.0011 Å
• c: 16.982 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No