Information card for entry 4131132

Structure parameters

• Formula: C32 H35 Br2 N5 O4
• Calculated formula: C32 H35 Br2 N5 O4
• SMILES: Brc1ccc2c(C[C@@H](NC(=O)OC(C)(C)C)[C@@H](c3cn(C(=O)OC(C)(C)C)c4c3ccc(Br)c4)C#N)c[nH]c2c1.N#CC.Brc1ccc2c(C[C@H](NC(=O)OC(C)(C)C)[C@H](c3cn(C(=O)OC(C)(C)C)c4c3ccc(Br)c4)C#N)c[nH]c2c1.N#CC
• Title of publication: 11-Step Total Synthesis of Araiosamines.
• Authors of publication: Tian, Maoqun; Yan, Ming; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14234 - 14237
• a: 5.303 ± 0.002 Å
• b: 31.07 ± 0.014 Å
• c: 19.443 ± 0.009 Å
• α: 90°
• β: 90.324 ± 0.011°
• γ: 90°
• Cell volume: 3203 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No