Information card for entry 4031283

Structure parameters

• Formula: C21 H21 N O5 S
• Calculated formula: C21 H21 N O5 S
• SMILES: S(=O)(=O)(N(c1ccccc1)c1oc(c(c1c1ccccc1)C)COC(=O)C)C
• Title of publication: Divergent Synthesis of 2-Aminofurans via Palladium-Catalyzed Acetoxylative, Alkoxylative, and Hydroxylative Cycloisomerization of Homoallenyl Amides.
• Authors of publication: Cheng, Cungui; Liu, Shuiyou; Zhu, Gangguo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7604 - 7612
• a: 9.9015 ± 0.0005 Å
• b: 13.1057 ± 0.0007 Å
• c: 16.6329 ± 0.0009 Å
• α: 108.373 ± 0.003°
• β: 90.458 ± 0.003°
• γ: 102.806 ± 0.003°
• Cell volume: 1990.33 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No