Information card for entry 4102835

Structure parameters

• Formula: C32 H32 O8
• Calculated formula: C32 H32 O8
• SMILES: O(c1ccc2c(c1)[C@]13[C@](C2=O)(CCC1)[C@H]1C(=C(OCc2ccccc2)[C@@]3(C(=O)C1=O)C)[C@H](OC)C(=O)OCC)C.O(c1ccc2c(c1)[C@@]13[C@@](C2=O)(CCC1)[C@@H]1C(=C(OCc2ccccc2)[C@]3(C(=O)C1=O)C)[C@@H](OC)C(=O)OCC)C
• Title of publication: Total Synthesis of Sporolide B and 9-epi-Sporolide B
• Authors of publication: K. C. Nicolaou; Jianhua Wang; Yefeng Tang; Lorenzo Botta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11350 - 11363
• a: 8.0648 ± 0.0016 Å
• b: 10.074 ± 0.002 Å
• c: 18.524 ± 0.004 Å
• α: 105.62 ± 0.03°
• β: 91.61 ± 0.03°
• γ: 108.26 ± 0.03°
• Cell volume: 1366 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No