Information card for entry 4026913

Structure parameters

• Formula: C27 H34 N2 O2 S
• Calculated formula: C27 H34 N2 O2 S
• SMILES: S=C(N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)[C@H](C=C)C
• Title of publication: Thio-Claisen Rearrangement Used in Preparing Anti-β-Functionalized γ,δ-Unsaturated Amino Acids: Scope and Limitations
• Authors of publication: Zhihua Liu; Sukeshi J. Mehta; Kwang-Soo Lee; Bryan Grossman; Hongchang Qu; Xuyuan Gu; Gary S. Nichol; Victor J. Hruby
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1289 - 1300
• a: 18.913 ± 0.011 Å
• b: 6.478 ± 0.004 Å
• c: 22.834 ± 0.013 Å
• α: 90°
• β: 110.889 ± 0.007°
• γ: 90°
• Cell volume: 2614 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No