Information card for entry 4034745

Structure parameters

• Formula: C29 H23 Cl N2 O3 S
• Calculated formula: C29 H23 Cl N2 O3 S
• SMILES: S(=O)(=O)(N(/C(=C1/Oc2ccccc2C(=N1)c1ccc(Cl)cc1)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: 9.1431 ± 0.0004 Å
• b: 10.9188 ± 0.0003 Å
• c: 24.715 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2467.34 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No