Information card for entry 4121586

Structure parameters

• Formula: C21 H23 N O8 S
• Calculated formula: C21 H23 N O8 S
• Title of publication: General Allylic C-H Alkylation with Tertiary Nucleophiles.
• Authors of publication: Howell, Jennifer M.; Liu, Wei; Young, Andrew J.; White, M. Christina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 15
• Pages of publication: 5750
• a: 10.8507 ± 0.0003 Å
• b: 16.7356 ± 0.0005 Å
• c: 12.566 ± 0.0004 Å
• α: 90°
• β: 111.077 ± 0.001°
• γ: 90°
• Cell volume: 2129.23 ± 0.11 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 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: 0.0296
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No