Information card for entry 4034982

Structure parameters

• Formula: C21 H17 N3 O
• Calculated formula: C21 H17 N3 O
• SMILES: n12c(nc3c(c2=O)cccc3)c2c(c(c1)C)c1c(n2C)ccc(c1)C
• Title of publication: Gold-Catalyzed Selective 6-exo-dig and 7-endo-dig Cyclizations of Alkyn-Tethered Indoles To Prepare Rutaecarpine Derivatives.
• Authors of publication: Kong, Xiang-Fei; Zhan, Feng; He, Guo-Xue; Pan, Cheng-Xue; Gu, Chen-Xi; Lu, Ke; Mo, Dong-Liang; Su, Gui-Fa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2006 - 2017
• a: 7.4255 ± 0.0014 Å
• b: 9.3666 ± 0.0017 Å
• c: 22.949 ± 0.004 Å
• α: 90°
• β: 94.428 ± 0.003°
• γ: 90°
• Cell volume: 1591.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No