Information card for entry 1556076

Structure parameters

• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 S
• SMILES: S(=O)(=O)(N(c1oc(nc1c1ccccc1)c1ccccc1)C)C
• Title of publication: Regioselective Synthesis of 5-Aminooxazoles via Cp*Co(III)-Catalyzed Formal [3 + 2] Cycloaddition of N-(Pivaloyloxy)amides with Ynamides.
• Authors of publication: Han, Xiang-Lei; Zhou, Chu-Jun; Liu, Xu-Ge; Zhang, Shang-Shi; Wang, Honggen; Li, Qingjiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6108 - 6111
• a: 10.585 ± 0.00019 Å
• b: 9.1046 ± 0.00016 Å
• c: 16.2981 ± 0.0003 Å
• α: 90°
• β: 93.8838 ± 0.0016°
• γ: 90°
• Cell volume: 1567.08 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0508
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No