Information card for entry 7116450

Structure parameters

• Formula: C36 H38 N2 O4 S4
• Calculated formula: C36 H38 N2 O4 S4
• SMILES: S(=O)(=O)(N/C=C(\Sc1ccc(cc1)C)[C@H]1N(S(=O)(=O)c2ccc(cc2)C)C=C(Sc2ccc(cc2)C)[C@@H](C1)C)c1ccc(cc1)C.S(=O)(=O)(N/C=C(\Sc1ccc(cc1)C)[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C=C(Sc2ccc(cc2)C)[C@H](C1)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: 9.597 ± 0.0013 Å
• b: 13.9714 ± 0.0019 Å
• c: 14.765 ± 0.002 Å
• α: 105.066 ± 0.003°
• β: 107.053 ± 0.003°
• γ: 97.126 ± 0.003°
• Cell volume: 1784.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No