Information card for entry 4126663

Structure parameters

• Formula: C19 H28 O5
• Calculated formula: C19 H28 O5
• SMILES: O[C@@H]1[C@H]2[C@](O)([C@@H](C[C@@]1(O)C(=C)C)C)[C@H]1[C@](O)(CC(=C)C2)[C@@H](O)C=C1
• Title of publication: Total Synthesis of Resiniferatoxin Enabled by Radical-Mediated Three-Component Coupling and 7-endo Cyclization.
• Authors of publication: Hashimoto, Satoshi; Katoh, Shun-Ichiro; Kato, Takehiro; Urabe, Daisuke; Inoue, Masayuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 15.2695 ± 0.00018 Å
• b: 19.6342 ± 0.0002 Å
• c: 12.6839 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3802.69 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No