Information card for entry 4028769

Structure parameters

• Formula: C16 H11 N O2
• Calculated formula: C16 H11 N O2
• SMILES: O=C(c1c2ccccc2[nH]c1)C(=O)c1ccccc1
• Title of publication: Palladium-Catalyzed Synthesis of 3-Acylated Indoles Involving Oxidative Cross-Coupling of Indoles with α-Amino Carbonyl Compounds
• Authors of publication: Ri-Yuan Tang; Xiao-Kang Guo; Jian-Nan Xiang; Jin-Heng Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11163 - 11171
• a: 7.44 ± 0.003 Å
• b: 8.52 ± 0.003 Å
• c: 10.916 ± 0.004 Å
• α: 82.128 ± 0.007°
• β: 89.698 ± 0.008°
• γ: 64.857 ± 0.007°
• Cell volume: 619.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No