Information card for entry 1503902

Structure parameters

• Formula: C19 H17 N O3
• Calculated formula: C19 H17 N O3
• SMILES: O=C(OCC)c1[nH]c2c(c1C(=O)c1ccccc1)cc(cc2)C
• Title of publication: PIDA-mediated oxidative C-C bond formation: novel synthesis of indoles from N-aryl enamines.
• Authors of publication: Yu, Wenquan; Du, Yunfei; Zhao, Kang
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2417 - 2420
• a: 7.7578 ± 0.0016 Å
• b: 10.497 ± 0.002 Å
• c: 10.791 ± 0.002 Å
• α: 71.02 ± 0.03°
• β: 75.69 ± 0.03°
• γ: 74.48 ± 0.03°
• Cell volume: 788.2 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No