Information card for entry 1516811

Structure parameters

• Formula: C20 H22 Br N O5
• Calculated formula: C20 H22 Br N O5
• SMILES: Brc1ccc2N(C[C@]3(c2c1)CCC(C(=C)C3)(C(=O)OC)C(=O)OC)C(=O)C
• Title of publication: Pd(0)-Catalyzed Alkenylation and Allylic Dearomatization Reactions between Nucleophile-Bearing Indoles and Propargyl Carbonate.
• Authors of publication: Gao, Run-Duo; Liu, Chuan; Dai, Li-Xin; Zhang, Wei; You, Shu-Li
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 3919 - 3921
• a: 6.9109 ± 0.0011 Å
• b: 13.975 ± 0.002 Å
• c: 10.4052 ± 0.0016 Å
• α: 90°
• β: 106.962 ± 0.003°
• γ: 90°
• Cell volume: 961.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0672
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No