Information card for entry 7159132

Structure parameters

• Formula: C17 H24 O3
• Calculated formula: C17 H24 O3
• SMILES: O1C([C@@H]2[C@H](C(=O)[C@H]3[C@H](C(=CC3)C)CC2)CCC1=O)(C)C.O1C(=O)CC[C@H]2[C@H](C1(C)C)CC[C@H]1[C@@H](C2=O)CC=C1C
• 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: 7.5883 ± 0.0004 Å
• b: 10.7072 ± 0.0006 Å
• c: 18.4766 ± 0.001 Å
• α: 83.372 ± 0.005°
• β: 83.439 ± 0.004°
• γ: 78.335 ± 0.005°
• Cell volume: 1453.99 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0488
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No