Information card for entry 4028418

Structure parameters

• Formula: C12 H18 O5
• Calculated formula: C12 H18 O5
• SMILES: O1C(=O)C[C@H](O)C=CCC(=O)C[C@H](O)C[C@H]1C
• Title of publication: Structure, Absolute Configuration, and Conformational Study of 12-Membered Macrolides from the Fungus Dendrodochium sp. Associated with the Sea Cucumber Holothuria nobilis Selenka
• Authors of publication: Peng Sun; Dong-Xiao Xu; Attila Mándi; Tibor Kurtán; Tie-Jun Li; Barbara Schulz; Wen Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7030 - 7047
• a: 7.2552 ± 0.0015 Å
• b: 5.7296 ± 0.0011 Å
• c: 14.708 ± 0.003 Å
• α: 90°
• β: 98.35 ± 0.03°
• γ: 90°
• Cell volume: 604.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No