Information card for entry 4030462

Structure parameters

• Formula: C16 H20 Cl3 N O3 S
• Calculated formula: C16 H20 Cl3 N O3 S
• SMILES: ClC(Cl)(Cl)COS(=O)(=O)N1C2(CC(C1)c1ccccc1)CCCC2
• Title of publication: Studies on the formal [3 + 2] cycloaddition of aziridines with alkenes for the synthesis of 1-azaspiroalkanes.
• Authors of publication: Martinand-Lurin, Elodie; Gruber, Raymond; Retailleau, Pascal; Fleurat-Lessard, Paul; Dauban, Philippe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1414 - 1426
• a: 20.15 ± 0.003 Å
• b: 5.8861 ± 0.0007 Å
• c: 30.578 ± 0.004 Å
• α: 90°
• β: 96.832 ± 0.005°
• γ: 90°
• Cell volume: 3600.9 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No