Information card for entry 1543361

Structure parameters

• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• SMILES: O=C1O[C@@H]([C@H](O)C1(C)C)Cc1ccccc1
• 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: 8.246 ± 0.0003 Å
• b: 6.3133 ± 0.0003 Å
• c: 11.1291 ± 0.0004 Å
• α: 90°
• β: 97.945 ± 0.004°
• γ: 90°
• Cell volume: 573.81 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No