Information card for entry 7150086

Structure parameters

• Formula: C20 H32 O8
• Calculated formula: C20 H32 O8
• SMILES: C1(=O)C[C@H]([C@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O1)C(=O)OC(C)(C)C
• Title of publication: Enantiospecific synthesis of (-)-trachyspic acid.
• Authors of publication: Zammit, Steven C.; White, Jonathan M.; Rizzacasa, Mark A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 2073 - 2074
• a: 11.2674 ± 0.001 Å
• b: 19.6076 ± 0.0016 Å
• c: 12.0348 ± 0.001 Å
• α: 90°
• β: 117.463 ± 0.002°
• γ: 90°
• Cell volume: 2359.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No