Information card for entry 7130083

Structure parameters

• Formula: C25 H22 Cl O5
• Calculated formula: C25 H22 Cl O5
• SMILES: Clc1cc2C[C@]([C@@H](c3ccc(O)cc3)c3ccccc3)(C(=O)OC)C(=O)c2cc1.OC
• Title of publication: Copper-catalyzed asymmetric 1,6-conjugate addition of in situ generated para-quinone methides with β-ketoesters
• Authors of publication: Wang, Yifeng; Wang, Chao-Jie; Feng, Qing-Zhou; Zhai, Jing-Jing; Qi, Suosuo; Zhong, Ai-Guo; Chu, Mingming; Xu, Dan-Qian
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.142 ± 0.0011 Å
• b: 11.428 ± 0.0015 Å
• c: 22.267 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2326.3 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0985
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No