Information card for entry 4030071

Structure parameters

• Formula: C17 H15 N O
• Calculated formula: C17 H15 N O
• SMILES: [nH]1c2cc(ccc2c(c1c1ccccc1)C(=O)C)C
• Title of publication: Copper-Mediated Intramolecular Oxidative C-H/C-H Cross-Coupling of α-Oxo Ketene N,S-Acetals for Indole Synthesis.
• Authors of publication: Huang, Fei; Wu, Ping; Wang, Liandi; Chen, Jiping; Sun, Chenglin; Yu, Zhengkun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10553
• a: 14.094 ± 0.003 Å
• b: 7.3935 ± 0.0015 Å
• c: 12.576 ± 0.003 Å
• α: 90°
• β: 90.653 ± 0.004°
• γ: 90°
• Cell volume: 1310.4 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No