Information card for entry 4108770

Structure parameters

• Formula: C23 H27 N O6 S
• Calculated formula: C23 H27 N O6 S
• SMILES: C1(=O)[C@](c2ccccc2N1S(=O)(=O)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C)(C(=O)OC)CC=C
• Title of publication: Catalytic Enantioselective Meerwein-Eschenmoser Claisen Rearrangement: Asymmetric Synthesis of Allyl Oxindoles
• Authors of publication: Elizabeth C. Linton; Marisa C. Kozlowski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16162 - 16163
• a: 8.7058 ± 0.001 Å
• b: 13.9305 ± 0.0016 Å
• c: 9.1612 ± 0.001 Å
• α: 90°
• β: 94.954 ± 0.003°
• γ: 90°
• Cell volume: 1106.9 ± 0.2 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No