Information card for entry 4516763

Structure parameters

• Formula: C34 H44 N4 O S
• Calculated formula: C34 H44 N4 O S
• SMILES: c1(ccc(C)n1[C@H]1[C@@H](CCCC1)NC(=S)N[C@H](C(=O)N1[C@@H](c2ccccc2)CCC1)C(C)(C)C)c1ccccc1
• 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: 17.8318 ± 0.0007 Å
• b: 17.9175 ± 0.0007 Å
• c: 20.2085 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6456.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No