Information card for entry 1502922

Structure parameters

• Common name: 08228a
• Formula: C20 H30 N2 O4 S Si
• Calculated formula: C20 H30 N2 O4 S Si
• SMILES: [Si](C(C)C)(C(C)C)(C(C)C)C1C(CCC=1)=NS(=O)(=O)c1ccc(cc1)N(=O)=O
• Title of publication: A divergent mechanistic course of Pd(0)-catalyzed aza-Claisen rearrangement and aza-Rautenstrauch-type cyclization of N-allyl ynamides.
• Authors of publication: Dekorver, Kyle A.; Hsung, Richard P.; Lohse, Andrew G.; Zhang, Yu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1840 - 1843
• a: 21.878 ± 0.0014 Å
• b: 8.1149 ± 0.0005 Å
• c: 12.6652 ± 0.0008 Å
• α: 90°
• β: 105.15 ± 0.001°
• γ: 90°
• Cell volume: 2170.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0946
• 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