Information card for entry 4104602

Structure parameters

• Formula: C26 H26 Br N O
• Calculated formula: C26 H26 Br N O
• SMILES: Brc1ccc([C@H]2[C@H]([C@@H](C(=O)N(c3ccccc3)c3ccccc3)C(C)C)C2)cc1
• Title of publication: Highly Diastereo- and Enantioselective Pd-Catalyzed Cyclopropanation of Acyclic Amides with Substituted Allyl Carbonates
• Authors of publication: Wei Liu; Di Chen; Xia-Zhen Zhu; Xiao-Long Wan; Xue-Long Hou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8734 - 8735
• a: 9.2297 ± 0.0014 Å
• b: 10.7223 ± 0.0017 Å
• c: 22.792 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2255.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0868
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No