Information card for entry 4021606

Structure parameters

• Formula: C19 H29 N O3 S3
• Calculated formula: C19 H29 N O3 S3
• SMILES: S1C2(SCC1)C[C@@H](OC)N(S(=O)(=O)c1ccc(cc1)C)[C@H](C2)CC(C)C
• Title of publication: Double Conjugate Addition of Dithiols to Propargylic Carbonyl Systems To Generate Protected 1,3-Dicarbonyl Compounds
• Authors of publication: Helen F. Sneddon; Alexandra van den Heuvel; Anna K. H. Hirsch; Richard A. Booth; David M. Shaw; Matthew J. Gaunt; Steven V. Ley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2715 - 2725
• a: 10.556 Å
• b: 10.556 Å
• c: 16.477 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1590 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No