Information card for entry 1518468

Structure parameters

• Formula: C19 H24 O7 S
• Calculated formula: C19 H24 O7 S
• SMILES: S(=O)(=O)(O[C@@H]1CC[C@H]2C(=O)O[C@]3(c4c(OC)ccc(OC)c4C[C@]13C)C2)C.S(=O)(=O)(O[C@H]1CC[C@@H]2C(=O)O[C@@]3(c4c(OC)ccc(OC)c4C[C@@]13C)C2)C
• Title of publication: Total synthesis of clavilactone B: a radical cyclization-fragmentation strategy.
• Authors of publication: Suizu, Hiroshi; Shigeoka, Daisuke; Aoyama, Hiroshi; Yoshimitsu, Takehiko
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 126 - 129
• a: 16.194 ± 0.003 Å
• b: 6.597 ± 0.0012 Å
• c: 18.175 ± 0.004 Å
• α: 90°
• β: 102.603 ± 0.002°
• γ: 90°
• Cell volume: 1894.9 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.632
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No