Information card for entry 7159131

Structure parameters

• Formula: C17 H24 O3
• Calculated formula: C17 H24 O3
• SMILES: C1C=C([C@@H]2[C@@H]1C(=O)[C@@H]1[C@@H](CC2)C(C)(OC(=O)CC1)C)C.C1C=C([C@H]2[C@H]1C(=O)[C@H]1[C@H](CC2)C(C)(OC(=O)CC1)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: 9.7675 ± 0.0001 Å
• b: 23.1204 ± 0.0002 Å
• c: 13.4373 ± 0.0001 Å
• α: 90°
• β: 98.672 ± 0.001°
• γ: 90°
• Cell volume: 2999.83 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No