Information card for entry 4035434

Structure parameters

• Formula: C21 H28 O3
• Calculated formula: C21 H28 O3
• SMILES: O=C1[C@]2(C[C@@H]([C@]([C@@H](C(=C1)OC)C2=O)(C)CCC=C)CC=C)CC=C.O=C1[C@@]2(C[C@H]([C@@]([C@H](C(=C1)OC)C2=O)(C)CCC=C)CC=C)CC=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: 9.9858 ± 0.0006 Å
• b: 14.2162 ± 0.0009 Å
• c: 14.3837 ± 0.0008 Å
• α: 91.181 ± 0.004°
• β: 107.099 ± 0.004°
• γ: 100.012 ± 0.004°
• Cell volume: 1916.3 ± 0.2 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: 0.2135
• Residual factor for significantly intense reflections: 0.1562
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No