Information card for entry 4033818

Structure parameters

• Formula: C17 H26 O3 S
• Calculated formula: C17 H26 O3 S
• SMILES: S(C(=O)C1=C[C@@H]2[C@H]([C@]3([C@]1(O)[C@H](O)C3)C)CC(C2)(C)C)CC.S(C(=O)C1=C[C@H]2[C@@H]([C@@]3([C@@]1(O)[C@@H](O)C3)C)CC(C2)(C)C)CC
• Title of publication: Total Syntheses of Allelopathic 4-Oxyprotoilludanes, Melleolides, and Echinocidins.
• Authors of publication: Shimoda, Kazuma; Yamaoka, Yousuke; Yoo, Dongeun; Yamada, Ken-Ichi; Takikawa, Hiroshi; Takasu, Kiyosei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11014 - 11024
• a: 11.9684 ± 0.0002 Å
• b: 12.1357 ± 0.0003 Å
• c: 11.6184 ± 0.0003 Å
• α: 90°
• β: 95.415 ± 0.002°
• γ: 90°
• Cell volume: 1679.98 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No