Information card for entry 4021604

Structure parameters

• Formula: C11 H18 O2 S2
• Calculated formula: C11 H18 O2 S2
• 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: 7.6871 ± 0.0003 Å
• b: 16.3111 ± 0.0006 Å
• c: 18.5766 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2329.23 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No