Information card for entry 4034999

Structure parameters

• Formula: C9 H13 N O3 S2
• Calculated formula: C9 H13 N O3 S2
• SMILES: S1C(CC(=O)O)C(=O)N(C1=S)CCCC
• Title of publication: Copper-Catalyzed Aerobic Oxidative Reaction of C₆₀ with Aliphatic Primary Amines and CS₂.
• Authors of publication: Wu, Sheng-Li; Gao, Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2125 - 2130
• a: 9.7654 ± 0.0004 Å
• b: 9.669 ± 0.0004 Å
• c: 12.0922 ± 0.0009 Å
• α: 90°
• β: 94.477 ± 0.004°
• γ: 90°
• Cell volume: 1138.28 ± 0.11 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 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: 0.0311
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No