Information card for entry 4030470

Structure parameters

• Chemical name: (4a'S,5'S)-5'-phenyltetrahydro-3'H-spiro[cyclohexane-1,7'-pyrrolo[1,2-c] [1,2,3]oxathiazine] 1',1'-dioxide
• Formula: C17 H23 N O3 S
• Calculated formula: C17 H23 N O3 S
• SMILES: S1(=O)(=O)OCC[C@@H]2N1C1(C[C@H]2c2ccccc2)CCCCC1
• 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: 10.489 ± 0.003 Å
• b: 7.978 ± 0.001 Å
• c: 10.912 ± 0.002 Å
• α: 90°
• β: 115.008 ± 0.005°
• γ: 90°
• Cell volume: 827.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No