Information card for entry 4023857

Structure parameters

• Formula: C14 H17 N O2 S3
• Calculated formula: C14 H17 N O2 S3
• SMILES: S1C(=S)N(S(=O)(=O)c2ccc(cc2)C)[C@@H]2CCCC[C@@H]12.S1C(=S)N(S(=O)(=O)c2ccc(cc2)C)[C@H]2CCCC[C@H]12
• Title of publication: Tributylphosphine-Catalyzed Cycloaddition of Aziridines with Carbon Disulfide and Isothiocyanate
• Authors of publication: Jing-Yu Wu; Zhi-Bin Luo; Li-Xin Dai; Xue-Long Hou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9137 - 9139
• a: 8.796 ± 0.0011 Å
• b: 9.6353 ± 0.0012 Å
• c: 9.7145 ± 0.0013 Å
• α: 101.895 ± 0.002°
• β: 93.023 ± 0.002°
• γ: 107.367 ± 0.002°
• Cell volume: 763.14 ± 0.17 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: 0.0917
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No