Information card for entry 7159827

Structure parameters

• Formula: C28 H28 N2 O6 S3
• Calculated formula: C28 H28 N2 O6 S3
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccccc1)C(c1ccccc1)CCNS(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Cobalt-catalyzed amination of aziridines and azetidines toward 1,2- and 1,3-diamines.
• Authors of publication: Cheng, Ling-Chao; Wang, Zhihua; He, Xinglei; Liang, Wangfu; Ye, Ke-Yin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 13
• Pages of publication: 2554 - 2557
• a: 9.9841 ± 0.0002 Å
• b: 9.9889 ± 0.0002 Å
• c: 15.0529 ± 0.0005 Å
• α: 76.184 ± 0.003°
• β: 78.526 ± 0.002°
• γ: 74.084 ± 0.002°
• Cell volume: 1387.52 ± 0.06 ų
• Cell temperature: 292.98 ± 0.16 K
• Ambient diffraction temperature: 292.98 ± 0.16 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: 0.0746
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No