Information card for entry 4131133

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](C#N)c3c4c(n(c3)C(=O)OC(C)(C)C)cc(Br)cc4)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: 6.1564 ± 0.001 Å
• b: 15.59 ± 0.003 Å
• c: 17.998 ± 0.003 Å
• α: 102.075 ± 0.006°
• β: 93.922 ± 0.004°
• γ: 101.361 ± 0.004°
• Cell volume: 1645.2 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No