Information card for entry 1502553

Structure parameters

• Formula: C22 H24 O4 S2
• Calculated formula: C22 H24 O4 S2
• SMILES: S(=O)(=O)([C@H]1[C@H]([C@@H](OC(=O)C)CCC(=C1)Sc1ccccc1)C)c1ccccc1
• Title of publication: Synthesis of the C1-C20 and C15-C27 segments of aplyronine A.
• Authors of publication: Hong, Wan Pyo; Noshi, Mohammad N.; El-Awa, Ahmad; Fuchs, Philip L.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6342 - 6345
• a: 8.4312 ± 0.0002 Å
• b: 8.9716 ± 0.0002 Å
• c: 28.7625 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2175.63 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No