Information card for entry 4127501

Structure parameters

• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: c1c(C)c(O)c(c(O)c1C(=O)C)CO
• Title of publication: Peniphenone and Penilactone Formation in Penicillium crustosum via 1,4-Michael Additions of ortho-Quinone Methide from Hydroxyclavatol to γ-Butyrolactones from Crustosic Acid.
• Authors of publication: Fan, Jie; Liao, Ge; Kindinger, Florian; Ludwig-Radtke, Lena; Yin, Wen-Bing; Li, Shu-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 10
• Pages of publication: 4225 - 4229
• a: 7.7553 ± 0.0009 Å
• b: 8.2119 ± 0.001 Å
• c: 8.3575 ± 0.001 Å
• α: 77.75 ± 0.005°
• β: 69.61 ± 0.004°
• γ: 66.847 ± 0.005°
• Cell volume: 456.97 ± 0.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.589
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No