Information card for entry 7112435

Structure parameters

• Formula: C17 H15 N O
• Calculated formula: C17 H15 N O
• SMILES: c12ccccc1c(cn2C)C(=O)c1ccc(cc1)C
• Title of publication: Palladium-copper-cocatalyzed intramolecular oxidative coupling: an efficient and atom-economical strategy for the synthesis of 3-acylindoles.
• Authors of publication: Xia, Xiao-Feng; Zhang, Lu-Lu; Song, Xian-Rong; Niu, Yan-Ning; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 14
• Pages of publication: 1410 - 1412
• a: 11.18 ± 0.009 Å
• b: 7.292 ± 0.006 Å
• c: 16.78 ± 0.013 Å
• α: 90°
• β: 100.945 ± 0.007°
• γ: 90°
• Cell volume: 1343.1 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1103
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108839
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No