Information card for entry 7159826

Structure parameters

• Formula: C27 H26 N2 O6 S3
• Calculated formula: C27 H26 N2 O6 S3
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCC(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)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: 10.094 ± 0.004 Å
• b: 10.648 ± 0.006 Å
• c: 13.883 ± 0.009 Å
• α: 73.3 ± 0.03°
• β: 70.165 ± 0.018°
• γ: 72.632 ± 0.017°
• Cell volume: 1310.5 ± 1.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1032
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2768
• Weighted residual factors for all reflections included in the refinement: 0.3043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.415
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No