Information card for entry 7116451

Structure parameters

• Formula: C18 H19 N O2 S2
• Calculated formula: C18 H19 N O2 S2
• SMILES: S(=O)(=O)(/N=C/C(=C/C)Sc1ccc(cc1)C)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: 9.6224 ± 0.001 Å
• b: 14.3505 ± 0.0014 Å
• c: 13.0206 ± 0.0013 Å
• α: 90°
• β: 102.158 ± 0.002°
• γ: 90°
• Cell volume: 1757.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No