Information card for entry 4021603

Structure parameters

• Formula: C12 H20 O2 S2
• Calculated formula: C12 H20 O2 S2
• SMILES: S1C2(SCCC1)C[C@H](O[C@@H]1[C@@H]2CCCC1)O.S1C2(SCCC1)C[C@@H](O[C@H]1[C@H]2CCCC1)O
• 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: 9.4851 ± 0.0005 Å
• b: 9.7208 ± 0.0005 Å
• c: 14.4288 ± 0.0008 Å
• α: 90°
• β: 107.39 ± 0.003°
• γ: 90°
• Cell volume: 1269.57 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.086
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No