Information card for entry 4131127

Structure parameters

• Formula: C36 H40 Br2 N6 O6
• Calculated formula: C36 H40 Br2 N6 O6
• SMILES: Brc1ccc2c([C@@H]([C@H]3N=C(N([C@@H]3c3c4ccc(Br)cc4[nH]c3)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C#N)cn(c2c1)C(=O)OC(C)(C)C.Brc1ccc2c([C@H]([C@@H]3N=C(N([C@H]3c3c4ccc(Br)cc4[nH]c3)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C#N)cn(c2c1)C(=O)OC(C)(C)C
• 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: 14.396 ± 0.005 Å
• b: 18.043 ± 0.005 Å
• c: 18.682 ± 0.005 Å
• α: 64.501 ± 0.008°
• β: 80.167 ± 0.008°
• γ: 81.53 ± 0.009°
• Cell volume: 4301 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1533
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No