Information card for entry 4123029

Structure parameters

• Formula: C22 H23 N O3 S
• Calculated formula: C22 H23 N O3 S
• SMILES: S(=O)(=O)(N1Cc2c(C1)c(c1c(c2C)C(=O)CCC=C1)C)c1ccc(cc1)C
• Title of publication: Ni(NHC)]-Catalyzed Cycloaddition of Diynes and Tropone: Apparent Enone Cycloaddition Involving an 8π Insertion.
• Authors of publication: Kumar, Puneet; Thakur, Ashish; Hong, Xin; Houk, K. N.; Louie, Janis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141205115205004
• a: 8.1664 ± 0.0001 Å
• b: 26.8552 ± 0.0004 Å
• c: 8.7672 ± 0.0001 Å
• α: 90°
• β: 105.364 ± 0.0009°
• γ: 90°
• Cell volume: 1854.02 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.063
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No