Information card for entry 4035433

Structure parameters

• Formula: C22 H30 O3
• Calculated formula: C22 H30 O3
• SMILES: O1C(C=CC2=C1[C@@H]1C([C@H](C[C@](C2=O)(C1=O)C)CC=C(C)C)(C)C)(C)C.O1C(C=CC2=C1[C@H]1C([C@@H](C[C@@](C2=O)(C1=O)C)CC=C(C)C)(C)C)(C)C
• Title of publication: Modular Total Syntheses of Hyperforin, Papuaforins A, B, and C via Gold(I)-Catalyzed Carbocyclization.
• Authors of publication: Bellavance, Gabriel; Barriault, Louis
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 13
• Pages of publication: 7215 - 7230
• a: 8.5538 ± 0.0002 Å
• b: 11.1673 ± 0.0003 Å
• c: 11.3188 ± 0.0003 Å
• α: 69.274 ± 0.001°
• β: 86.658 ± 0.001°
• γ: 72.273 ± 0.001°
• Cell volume: 961.73 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No