Information card for entry 4030465

Structure parameters

• Formula: C16 H21 N O3 S
• Calculated formula: C16 H21 N O3 S
• SMILES: S1(=O)(=O)N2C3(C[C@H]([C@@H]2CCO1)c1ccccc1)CCCC3
• 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: 11.1849 ± 0.0002 Å
• b: 11.7522 ± 0.0002 Å
• c: 47.233 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6208.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No