Information card for entry 4036426

Structure parameters

• Formula: C23 H17 N O2
• Calculated formula: C23 H17 N O2
• SMILES: o1c(Nc2ccccc2)c(cc1c1ccccc1)C(=O)c1ccccc1
• Title of publication: Yb(OTf)3-Mediated Access to Furans from β-Ketothioamides via Eschenmoser Sulfide Contraction Reaction.
• Authors of publication: Li, Ming; Kong, Xiang-Jing; Wen, Li-Rong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 11999 - 12005
• a: 11.188 ± 0.004 Å
• b: 21.229 ± 0.008 Å
• c: 7.164 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1701.5 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No