Information card for entry 7116449

Structure parameters

• Formula: C34 H34 N2 O4 S4
• Calculated formula: C34 H34 N2 O4 S4
• SMILES: S(=O)(=O)(/N=C/C1(Sc2ccc(cc2)C)N(S(=O)(=O)c2ccc(cc2)C)C=C(Sc2ccc(cc2)C)CC1)c1ccc(cc1)C
• Title of publication: A Rh-catalyzed 1,2-sulfur migration/aza-Diels-Alder cascade initiated by aza-vinyl carbenoids from sulfur-tethered N-sulfonyl-1,2,3-triazoles
• Authors of publication: Yu Jiang; Xiang-Ying Tang; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 2122
• a: 28.621 ± 0.007 Å
• b: 26.533 ± 0.008 Å
• c: 9.756 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7409 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.2146
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No