Information card for entry 1543363

Structure parameters

• Formula: C31 H43 N O11
• Calculated formula: C31 H43 N O11
• SMILES: O1C(=O)C(C(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OC(=O)[C@@H]1[C@H](CC)C)C)C)Cc1ccccc1)(C)C
• Title of publication: Total Synthesis of the GRP78-Downregulatory Macrolide (+)-Prunustatin A, the Immunosuppressant (+)-SW-163A, and a JBIR-04 Diastereoisomer That Confirms JBIR-04 Has Nonidentical Stereochemistry to (+)-Prunustatin A.
• Authors of publication: Manaviazar, Soraya; Nockemann, Peter; Hale, Karl J.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2902 - 2905
• a: 27.6917 ± 0.0006 Å
• b: 14.8522 ± 0.0002 Å
• c: 8.87923 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3651.87 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No