Information card for entry 1502141

Structure parameters

• Formula: C28 H26 Br N O2
• Calculated formula: C28 H26 Br N O2
• SMILES: Brc1ccc2c([C@H](c3ccccc3)/C=C/c3ccccc3)cn(c2c1)C(=O)OC(C)(C)C
• Title of publication: Pd-catalyzed asymmetric allylic alkylation of indoles and pyrroles by chiral alkene-phosphine ligands.
• Authors of publication: Cao, Ziping; Liu, Yilin; Liu, Zhaoqun; Feng, Xiangqing; Zhuang, Minyang; Du, Haifeng
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2164 - 2167
• a: 23.306 ± 0.007 Å
• b: 5.8518 ± 0.0019 Å
• c: 17.515 ± 0.006 Å
• α: 90°
• β: 91.215 ± 0.005°
• γ: 90°
• Cell volume: 2388.2 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No