Information card for entry 4131131

Structure parameters

• Formula: C33 H32 N4 O4
• Calculated formula: C33 H32 N4 O4
• SMILES: O=C(OC(C)(C)C)n1cc([C@@H]([C@H](NC(=O)OCc2ccccc2)Cc2c[nH]c3ccccc23)C#N)c2ccccc12.O=C(OC(C)(C)C)n1cc([C@H]([C@@H](NC(=O)OCc2ccccc2)Cc2c[nH]c3ccccc23)C#N)c2ccccc12
• 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: 10.6841 ± 0.0005 Å
• b: 31.5826 ± 0.0016 Å
• c: 9.5285 ± 0.0005 Å
• α: 90°
• β: 97.09 ± 0.002°
• γ: 90°
• Cell volume: 3190.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No