Information card for entry 1553313

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O[C@]12COC(=C(C2=CC(=O)C[C@@H]1O)C)[C@H](C)CC
• Title of publication: Hypoxia-Protective Azaphilone Adducts from Peyronellaea glomerata.
• Authors of publication: Li, Tian-Xiao; Liu, Rui-Huan; Wang, Xiao-Bing; Luo, Jun; Luo, Jian-Guang; Kong, Ling-Yi; Yang, Ming-Hua
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 1148 - 1153
• a: 15.7712 ± 0.0001 Å
• b: 15.7712 ± 0.0001 Å
• c: 10.4612 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2253.42 ± 0.03 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No