Information card for entry 1503570

Structure parameters

• Formula: C29 H28 N2 O5 S0
• Calculated formula: C29 H28 N2 O5
• SMILES: C(c1ccccc1)NC1=C(C(=O)CO1)C(C1=C(NCc2ccccc2)OCC1=O)c1ccccc1.O
• Title of publication: Halonium-Initiated C-O Bond Formation via Umpolung of α-Carbon to the Carbonyl: Efficient Access to 5-Amino-3(2H)-furanones.
• Authors of publication: Wei, Ying; Lin, Shaoxia; Xue, Hongxun; Liang, Fushun; Zhao, Baozhong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 712 - 715
• a: 8.7624 ± 0.0007 Å
• b: 12.4446 ± 0.0016 Å
• c: 12.7515 ± 0.001 Å
• α: 101.367 ± 0.009°
• β: 109.546 ± 0.008°
• γ: 102.862 ± 0.009°
• Cell volume: 1220.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No