Information card for entry 7105439

Structure parameters

• Formula: C9 H15 N O3 S
• Calculated formula: C9 H15 N O3 S
• SMILES: S1(=O)(=O)OCCC(=C2N1C2)C(C)(C)C
• Title of publication: The intramolecular amination of allenes.
• Authors of publication: Feast, George C; Page, Lee W; Robertson, Jeremy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2835 - 2837
• a: 13.8594 ± 0.0002 Å
• b: 10.5243 ± 0.0002 Å
• c: 19.923 ± 0.0003 Å
• α: 90°
• β: 132.044 ± 0.0007°
• γ: 90°
• Cell volume: 2158.07 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9413
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No