Information card for entry 4023949

Structure parameters

• Formula: C22 H32 O3
• Calculated formula: C22 H32 O3
• SMILES: [C@H]12C(=CC(=O)[C@](C[C@H](C1(C)C)CC=C(C)C)(C2=O)CC=C(C)C)OC.[C@@H]12C(=CC(=O)[C@@](C[C@@H](C1(C)C)CC=C(C)C)(C2=O)CC=C(C)C)OC
• Title of publication: Synthesis of Polyprenylated Acylphloroglucinols Using Bridgehead Lithiation: The Total Synthesis of Racemic Clusianone and a Formal Synthesis of Racemic Garsubellin A
• Authors of publication: Nadia M. Ahmad; Vincent Rodeschini; Nigel S. Simpkins; Simon E. Ward; Alexander J. Blake
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4803 - 4815
• a: 8.5226 ± 0.0009 Å
• b: 9.5572 ± 0.001 Å
• c: 13.0166 ± 0.0014 Å
• α: 79.425 ± 0.002°
• β: 84.405 ± 0.002°
• γ: 72.404 ± 0.002°
• Cell volume: 992.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No