Information card for entry 4131134

Structure parameters

• Formula: C21 H23 Br N2 O4 S
• Calculated formula: C21 H23 Br N2 O4 S
• SMILES: Brc1cc2[nH]cc(c2cc1)CC(S(=O)(=O)c1ccccc1)NC(=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: 13.0769 ± 0.0004 Å
• b: 9.1858 ± 0.0002 Å
• c: 17.9242 ± 0.0006 Å
• α: 90°
• β: 97.552 ± 0.001°
• γ: 90°
• Cell volume: 2134.41 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0733
• 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