Information card for entry 7119866

Structure parameters

• Formula: C22 H17 Cl O4
• Calculated formula: C22 H17 Cl O4
• SMILES: c12ccccc1oc(=O)c1c2O[C@H]2[C@@H]([C@H]1c1cc(Cl)ccc1)C(=O)CCC2
• 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: 9.3379 ± 0.0002 Å
• b: 11.253 ± 0.0003 Å
• c: 17.0022 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1786.58 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No