Information card for entry 7106677

Structure parameters

• Formula: C22 H24 O2 S2
• Calculated formula: C22 H24 O2 S2
• SMILES: S1[C@H](SC)[C@@](C(=O)OC\1=C(c1ccccc1)\CC)(c1ccccc1)CC
• Title of publication: Enantioselective [2+2+2] cycloaddition of ketenes and carbon disulfide catalyzed by N-heterocyclic carbenes
• Authors of publication: Xiao-Na Wang; Li-Tao Shen; Song Ye
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8388
• a: 7.3273 ± 0.0014 Å
• b: 13.832 ± 0.003 Å
• c: 19.424 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1968.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No