Information card for entry 4028482

Structure parameters

• Formula: C31 H25 N O5 S
• Calculated formula: C31 H25 N O5 S
• SMILES: S(=O)(=O)(C(c1nc(oc1COC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Synthesis of Functionalized Oxazoles via Silver-Catalyzed Cyclization of Propargylamides and Allenylamides
• Authors of publication: Yancheng Hu; Ruxia Yi; Fan Wu; Boshun Wan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7714 - 7726
• a: 12.7467 ± 0.0008 Å
• b: 25.7775 ± 0.0017 Å
• c: 8.1981 ± 0.0004 Å
• α: 90°
• β: 101.632 ± 0.004°
• γ: 90°
• Cell volume: 2638.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No