Information card for entry 1513154

Structure parameters

• Formula: C19 H17 Br O2
• Calculated formula: C19 H17 Br O2
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@H]([C@@H](c3c2cccc3)C=C)C)cc1.Brc1ccc(C(=O)O[C@H]2[C@@H]([C@H](c3c2cccc3)C=C)C)cc1
• Title of publication: Enantioselective Synthesis of 2,3-Disubstituted Indanones via Pd-Catalyzed Intramolecular Asymmetric Allylic Alkylation of Ketones
• Authors of publication: Li, Xiao-Hui; Zheng, Bao-Hui; Ding, Chang-Hua; Hou, Xue-Long
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 6086
• a: 8.684 ± 0.003 Å
• b: 9.003 ± 0.003 Å
• c: 10.901 ± 0.004 Å
• α: 88.522 ± 0.006°
• β: 81.148 ± 0.007°
• γ: 76.868 ± 0.005°
• Cell volume: 820.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No