Information card for entry 1508597

Structure parameters

• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: n1(c(cc2c1cccc2)C(C(=O)O)C)c1ccccc1
• Title of publication: Palladium-catalyzed tandem allenyl and aryl C-N bond formation: efficient access to N-functionalized multisubstituted indoles.
• Authors of publication: Liu, Bingxin; Hong, Xiaohu; Yan, Dong; Xu, Shuguang; Huang, Xiaomei; Xu, Bin
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4398 - 4401
• a: 12.391 ± 0.005 Å
• b: 11.044 ± 0.005 Å
• c: 20.158 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.261 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2714.4 ± 1.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No