Information card for entry 4120627

Structure parameters

• Formula: C27 H23 N2 O3 S
• Calculated formula: C27 H23 N2 O3 S
• SMILES: CN(c1cc(c(c2ccccc2)o1)c1c(C)[nH]c2ccccc12)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Zn(II)- or Ag(I)-Catalyzed 1,4-Metathesis Reactions between 3-En-1-ynamides and Nitrosoarenes.
• Authors of publication: Gawade, Sagar Ashok; Huple, Deepak B.; Liu, Rai-Shung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 2978
• a: 9.7575 ± 0.0017 Å
• b: 10.35 ± 0.0018 Å
• c: 11.999 ± 0.002 Å
• α: 90°
• β: 111.993 ± 0.004°
• γ: 90°
• Cell volume: 1123.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No