Information card for entry 4023858

Structure parameters

• Formula: C20 H22 N2 O2 S2
• Calculated formula: C20 H22 N2 O2 S2
• SMILES: S1/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(cc2)C)[C@@H]2[C@@H]1CCCC2.S1/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(cc2)C)[C@H]2[C@H]1CCCC2
• 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: 9.6978 ± 0.0008 Å
• b: 10.136 ± 0.0009 Å
• c: 11.3707 ± 0.001 Å
• α: 68.931 ± 0.001°
• β: 69.757 ± 0.002°
• γ: 77.33 ± 0.002°
• Cell volume: 972.79 ± 0.15 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: 0.0507
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No