Information card for entry 4022567

Structure parameters

• Formula: C27 H38 O5 S
• Calculated formula: C27 H38 O5 S
• SMILES: S([C@@H]1C(=O)[C@@H](CCC(=CCC[C@@H](CC(=O)C[C@@H]1C(=O)OC)C)C)C(C)C)(=O)c1ccccc1
• Title of publication: Pyranophane Transannular Diels-Alder Approach to (+)-Chatancin: A Biomimetic Asymmetric Total Synthesis
• Authors of publication: Pierre Soucy; Alexandre L'Heureux; András Toró; Pierre Deslongchamps
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9983 - 9987
• a: 11.1898 ± 0.0006 Å
• b: 10.3671 ± 0.0006 Å
• c: 12.3862 ± 0.0007 Å
• α: 90°
• β: 115.603 ± 0.001°
• γ: 90°
• Cell volume: 1295.78 ± 0.13 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No