Information card for entry 4033971

Structure parameters

• Formula: C27 H47 N O5 S Si
• Calculated formula: C27 H47 N O5 S Si
• SMILES: S(=O)(=O)(NC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/[C@H]([C@@H](O)C(C)(C)C)C)c1ccc(cc1)C.S(=O)(=O)(NC(=O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/[C@@H]([C@H](O)C(C)(C)C)C)c1ccc(cc1)C
• Title of publication: Diastereoselectivity Switch in the Pd(0)/InI-Mediated Reactions of β-Lactams with Aldehydes: An Entry into Nonracemic Semiprotected (3<i>E</i>)-2,6-Enediols.
• Authors of publication: Domin, Sylwia; Plata, Paulina; Zambroń, Bartosz K
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12268 - 12280
• a: 11.3319 ± 0.0004 Å
• b: 12.7598 ± 0.0005 Å
• c: 12.8305 ± 0.0005 Å
• α: 110.192 ± 0.002°
• β: 106.603 ± 0.002°
• γ: 101.611 ± 0.002°
• Cell volume: 1573.1 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1349
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No