Information card for entry 4033819

Structure parameters

• Chemical name: KS
• Formula: C17 H26 O3 S
• Calculated formula: C17 H26 O3 S
• SMILES: S(C(=O)C1=C[C@H]2[C@H](CC(C2)(C)C)[C@@]2([C@@]1(O)[C@H](O)C2)C)CC.S(C(=O)C1=C[C@@H]2[C@@H](CC(C2)(C)C)[C@]2([C@]1(O)[C@@H](O)C2)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: 8.3723 ± 0.0006 Å
• b: 9.9567 ± 0.0007 Å
• c: 10.2048 ± 0.0006 Å
• α: 94.494 ± 0.005°
• β: 102.935 ± 0.005°
• γ: 99.045 ± 0.005°
• Cell volume: 813.06 ± 0.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No