Information card for entry 4128917

Structure parameters

• Formula: C12 H18 O S
• Calculated formula: C12 H18 O S
• SMILES: S1CC[C@@]2([C@@H]3C[C@@]3(CC2=O)C(C)C)C1
• Title of publication: Synthetic Entry to Polyfunctionalized Molecules through the [3+2]-Cycloaddition of Thiocarbonyl Ylides.
• Authors of publication: Haut, Franz-Lucas; Habiger, Christoph; Speck, Klaus; Wurst, Klaus; Mayer, Peter; Korber, Johannes Nepomuk; Müller, Thomas; Magauer, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 34
• Pages of publication: 13352 - 13357
• a: 5.843 ± 0.0004 Å
• b: 10.9977 ± 0.0008 Å
• c: 17.5865 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1130.1 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No