Information card for entry 4023722

Structure parameters

• Formula: C12 H23 N O3 S
• Calculated formula: C12 H23 N O3 S
• SMILES: C1(=C(CCCC1OC)C)NS(=O)(=O)C(C)(C)C
• Title of publication: Organolithium-Mediated Conversion of β-Alkoxy Aziridines into Allylic Sulfonamides: Effect of the N-Sulfonyl Group and a Formal Synthesis of (\±)-Perhydrohistrionicotoxin
• Authors of publication: Susannah C. Coote; Stephen P. Moore; Peter O'Brien; Adrian C. Whitwood; John Gilday
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7852 - 7855
• a: 9.7745 ± 0.0009 Å
• b: 12.6882 ± 0.0012 Å
• c: 10.843 ± 0.001 Å
• α: 90°
• β: 93.247 ± 0.002°
• γ: 90°
• Cell volume: 1342.6 ± 0.2 ų
• Cell temperature: 383 ± 2 K
• Ambient diffraction temperature: 383 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No