Information card for entry 4030463

Structure parameters

• Formula: C17 H22 Cl3 N O3 S
• Calculated formula: C17 H22 Cl3 N O3 S
• SMILES: ClC(Cl)(Cl)COS(=O)(=O)N1C2(CC(CC1)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: 6.01 ± 0.002 Å
• b: 10.244 ± 0.003 Å
• c: 16.192 ± 0.004 Å
• α: 92.954 ± 0.002°
• β: 91.751 ± 0.003°
• γ: 102.466 ± 0.003°
• Cell volume: 971.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No