Information card for entry 7159134

Structure parameters

• Formula: C17 H24 O4
• Calculated formula: C17 H24 O4
• SMILES: O[C@@]12C(=O)[C@H]3[C@H](C(OC(=O)CC3)(C)C)CC[C@H]1C(=CC2)C.O[C@]12C(=O)[C@@H]3[C@@H](C(OC(=O)CC3)(C)C)CC[C@@H]1C(=CC2)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: 8.2032 ± 0.0003 Å
• b: 9.4524 ± 0.0004 Å
• c: 11.3516 ± 0.0005 Å
• α: 70.439 ± 0.004°
• β: 69.026 ± 0.004°
• γ: 81.96 ± 0.003°
• Cell volume: 774.25 ± 0.06 ų
• Cell temperature: 297.97 ± 0.1 K
• Ambient diffraction temperature: 297.97 ± 0.1 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: 0.0419
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No