Information card for entry 7159135

Structure parameters

• Formula: C17 H23 O4
• Calculated formula: C17 H23 O4
• SMILES: O1C([C@H]2[C@@H](CCC1=O)C(=O)[C@@]1(O)[C@@H](CC2)C(=CC1)C)(C)C.O=C1[C@@]2(O)CC=C([C@H]2CC[C@@H]2C(OC(=O)CC[C@H]12)(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: 14.2304 ± 0.0003 Å
• b: 8.42504 ± 0.00017 Å
• c: 26.0136 ± 0.0005 Å
• α: 90°
• β: 104.012 ± 0.002°
• γ: 90°
• Cell volume: 3026.01 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1193
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No