Information card for entry 4106747

Structure parameters

• Formula: C15 H17 Br O
• Calculated formula: C15 H17 Br O
• SMILES: Brc1ccc([C@@H]([C@@H]2C(=O)CCCC2)C=C)cc1.Brc1ccc([C@H]([C@H]2C(=O)CCCC2)C=C)cc1
• Title of publication: Chemo- and Regioselectivity-Tunable Pd-Catalyzed Allylic Alkylation of Imines
• Authors of publication: Jian-Ping Chen; Qian Peng; Bai-Lin Lei; Xue-Long Hou; Yun-Dong Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14180 - 14183
• a: 11.2683 ± 0.001 Å
• b: 16.2407 ± 0.0015 Å
• c: 15.646 ± 0.0013 Å
• α: 90°
• β: 100.23 ± 0.002°
• γ: 90°
• Cell volume: 2817.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No