Information card for entry 4131130

Structure parameters

• Formula: C34 H33 Br3 N4 O4
• Calculated formula: C34 H33 Br3 N4 O4
• SMILES: Brc1ccc2c([C@H]3C(=O)N[C@@H]([C@@H](c4c5c([nH]c4)cc(Br)cc5)[C@H]3O)Cc3c4c([nH]c3)cc(Br)cc4)c[nH]c2c1.OC.O=C(C)C.Brc1ccc2c([C@@H]3C(=O)N[C@H]([C@H](c4c5c([nH]c4)cc(Br)cc5)[C@@H]3O)Cc3c4c([nH]c3)cc(Br)cc4)c[nH]c2c1.OC.O=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: 10.2153 ± 0.0002 Å
• b: 11.9013 ± 0.0002 Å
• c: 14.8471 ± 0.0003 Å
• α: 89.378 ± 0.001°
• β: 70.049 ± 0.001°
• γ: 72.258 ± 0.001°
• Cell volume: 1607.25 ± 0.05 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: 0.0436
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No