Information card for entry 1565340

Structure parameters

• Formula: C21 H14 Cl4 I N O2
• Calculated formula: C21 H14 Cl4 I N O2
• SMILES: IC[C@@H]1OC(=O)[C@]([C@@H]1c1cc(Cl)cc(Cl)c1)([C@H](c1cc(Cl)cc(Cl)c1)C=C)C#N
• Title of publication: Stereodivergent Synthesis via Iridium-Catalyzed Asymmetric Double Allylic Alkylation of Cyanoacetate
• Authors of publication: Shen, Chong; Cheng, Xiang; Wei, Liang; Wang, Ruo-Qing; Wang, Chun-Jiang
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.2099 ± 0.0003 Å
• b: 11.6051 ± 0.0004 Å
• c: 12.1577 ± 0.0005 Å
• α: 87.954 ± 0.003°
• β: 80.589 ± 0.003°
• γ: 89.897 ± 0.003°
• Cell volume: 1142.02 ± 0.07 ų
• Cell temperature: 296.64 ± 0.19 K
• Ambient diffraction temperature: 296.64 ± 0.19 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No