Information card for entry 4030070

Structure parameters

• Formula: C19 H19 N O2 S
• Calculated formula: C19 H19 N O2 S
• SMILES: S(c1[nH]c2c(c1C(=O)c1ccccc1)cc(OCC)cc2)CC
• 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: 14.0334 ± 0.0009 Å
• b: 10.0587 ± 0.0007 Å
• c: 23.4532 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3310.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No