Information card for entry 4034750

Structure parameters

• Formula: C30 H26 N2 O3 S
• Calculated formula: C30 H26 N2 O3 S
• SMILES: S(=O)(=O)(N(C1=C(C2(C(=O)C(=CC=C2)C)C(=N1)c1ccccc1)c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Selective [5 + 1] and [5 + 2] Cycloaddition of Ynamides or Propargyl Esters with Benzo[ d]isoxazoles via Gold Catalysis.
• Authors of publication: Xu, Wei; Zhao, Jidong; Li, Xiangdong; Liu, Yuanhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15470 - 15485
• a: 8.2947 ± 0.0002 Å
• b: 22.2998 ± 0.0006 Å
• c: 13.9173 ± 0.0004 Å
• α: 90°
• β: 100.276 ± 0.001°
• γ: 90°
• Cell volume: 2532.99 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0536
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No