Information card for entry 4024003

Structure parameters

• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O1C(=O)CCc2c(cccc2)C(O)C(=O)CCCC1
• Title of publication: Development of a Bio-Inspired Acyl-Anion Equivalent Macrocyclization and Synthesis of a trans-Resorcylide Precursor
• Authors of publication: Steven M. Mennen; Scott J. Miller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5260 - 5269
• a: 8.3414 ± 0.0005 Å
• b: 8.5092 ± 0.0005 Å
• c: 18.2164 ± 0.0011 Å
• α: 90°
• β: 95.47 ± 0.001°
• γ: 90°
• Cell volume: 1287.09 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No