Information card for entry 4101746

Structure parameters

• Common name: frowh03
• Formula: C14 H16 O5
• Calculated formula: C14 H16 O5
• SMILES: O1[C@@]23[C@@](CC1=O)(C(=C)CC2)C(=O)OC[C@]3(C)C(=O)C.O1[C@]23[C@](CC1=O)(C(=C)CC2)C(=O)OC[C@@]3(C)C(=O)C
• Title of publication: Total Synthesis of (±)-Merrilactone A
• Authors of publication: He, Wei; Huang, Jie; Sun, Xiufeng; Frontier, Alison J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 1
• Pages of publication: 300 - 308
• a: 10.3046 ± 0.0009 Å
• b: 11.086 ± 0.001 Å
• c: 11.7039 ± 0.001 Å
• α: 90°
• β: 109.354 ± 0.001°
• γ: 90°
• Cell volume: 1261.46 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0448
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No