Information card for entry 1565339

Structure parameters

• Formula: C29 H28 Br N O2
• Calculated formula: C29 H28 Br N O2
• SMILES: Brc1ccc([C@@H]([C@](C(=O)OC(C)(C)C)(C#N)[C@@H](C=C)c2ccc3c(c2)cccc3)C=C)cc1
• 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: 7.5303 ± 0.0001 Å
• b: 8.6955 ± 0.0001 Å
• c: 39.2876 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2572.54 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0286
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No