Information card for entry 4031284

Structure parameters

• Formula: C18 H25 N O4 S
• Calculated formula: C18 H25 N O4 S
• SMILES: S(=O)(=O)(N(CCCC)c1oc(COC)c(C)c1c1ccccc1)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: 7.6255 ± 0.0003 Å
• b: 9.563 ± 0.0003 Å
• c: 13.5894 ± 0.0005 Å
• α: 76.619 ± 0.002°
• β: 81.045 ± 0.002°
• γ: 84.502 ± 0.002°
• Cell volume: 950.48 ± 0.06 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 all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.282
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No