Information card for entry 7159137

Structure parameters

• Formula: C17 H24 O3
• Calculated formula: C17 H24 O3
• SMILES: O1C(=O)CC[C@H]2C(=O)[C@H]3[C@@H](CC[C@H]2C1(C)C)C(=CC3)C.O1C([C@H]2CC[C@@H]3C(=CC[C@@H]3C(=O)[C@H]2CCC1=O)C)(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: 11.4095 ± 0.0005 Å
• b: 11.5799 ± 0.0005 Å
• c: 11.8088 ± 0.0005 Å
• α: 103.504 ± 0.004°
• β: 93.744 ± 0.004°
• γ: 100.253 ± 0.004°
• Cell volume: 1483.49 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No