Information card for entry 1504975

Structure parameters

• Formula: C18 H28 O6 S Si
• Calculated formula: C18 H28 O6 S Si
• SMILES: S12[C@@H]3O[C@@H]([C@H]4O[Si](O[C@@H]3[C@H]4OC(=O)C=2C(=O)C)(C(C)(C)C)C(C)(C)C)C1
• Title of publication: Synthesis of the tagetitoxin core via photo-Stevens rearrangement.
• Authors of publication: Mortimer, Anne J Price; Aliev, Abil E.; Tocher, Derek A.; Porter, Michael J.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 5477 - 5480
• a: 6.4058 ± 0.0008 Å
• b: 11.0838 ± 0.0014 Å
• c: 28.504 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2023.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No