Information card for entry 4516764

Structure parameters

• Formula: C39 H56 N4 O2 S
• Calculated formula: C39 H56 N4 O2 S
• Title of publication: Synergistic Ion-Binding Catalysis Demonstrated via an Enantioselective, Catalytic [2,3]-Wittig Rearrangement.
• Authors of publication: Kennedy, C. Rose; Guidera, Jennifer A.; Jacobsen, Eric N.
• Journal of publication: ACS central science
• Year of publication: 2016
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 416 - 423
• a: 11.9463 ± 0.0005 Å
• b: 14.2569 ± 0.0006 Å
• c: 12.379 ± 0.0005 Å
• α: 90°
• β: 115.498 ± 0.0007°
• γ: 90°
• Cell volume: 1903 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0986
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No