Information card for entry 7159130

Structure parameters

• Formula: C13 H20 O3
• Calculated formula: C13 H20 O3
• SMILES: O1C(=O)CC[C@@H]2C(=O)CCCC[C@H]2C1(C)C
• Title of publication: Synthesis of the ABC ring system of kadlongilactones.
• Authors of publication: Li, Liang; Li, Pengfei; Li, Tianhao; Zhang, Mingxiao; Liu, Wenjie; Li, Jing; Wang, Liang; Chen, Yue
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 8
• Pages of publication: 1704 - 1708
• a: 5.4722 ± 0.0005 Å
• b: 12.8218 ± 0.0009 Å
• c: 8.8354 ± 0.0009 Å
• α: 90°
• β: 105.364 ± 0.01°
• γ: 90°
• Cell volume: 597.77 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No