Information card for entry 4104859

Structure parameters

• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O1C(=O)C[C@@]2([C@H]1C[C@@]1(C(=C[C@@]2(O)C(=C)C)C(=O)C[C@H]1C(C)C)C)C.O1C(=O)C[C@]2([C@@H]1C[C@]1(C(=C[C@]2(O)C(=C)C)C(=O)C[C@@H]1C(C)C)C)C
• Title of publication: Total Synthesis and Structural Revision of (\±)-Tricholomalides A and B
• Authors of publication: Zhang Wang; Sun-Joon Min; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10848 - 10849
• a: 6.2233 ± 0.0005 Å
• b: 16.3511 ± 0.0013 Å
• c: 17.7582 ± 0.0014 Å
• α: 99.257 ± 0.001°
• β: 93.699 ± 0.001°
• γ: 96.031 ± 0.001°
• Cell volume: 1767.5 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.171
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No