Information card for entry 7152497

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: o1c(=O)c(c(O)c(C)c1[C@@H](C(=O)[C@H](CC)C)C)C
• Title of publication: Total synthesis and structural elucidation of ent-micropyrone and (+)-ascosalipyrone.
• Authors of publication: Gregg, Claire; Perkins, Michael V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 32
• Pages of publication: 6547 - 6553
• a: 8.8972 ± 0.0002 Å
• b: 12.2375 ± 0.0003 Å
• c: 12.7413 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387.27 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No