Information card for entry 1565338

Structure parameters

• Formula: C25 H25 Br2 N O2
• Calculated formula: C25 H25 Br2 N O2
• SMILES: Brc1cc([C@H](C=C)C(C#N)(C(=O)OC(C)(C)C)[C@H](c2cc(Br)ccc2)C=C)ccc1
• 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: 10.6895 ± 0.0001 Å
• b: 11.1422 ± 0.0001 Å
• c: 10.9219 ± 0.0001 Å
• α: 90°
• β: 112.47 ± 0.001°
• γ: 90°
• Cell volume: 1202.09 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0193
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No