Information card for entry 1557616

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O=C1[C@]23[C@]4(C[C@H](O)[C@H](C(=O)C2)CC3)CCC[C@@H]4C1.O=C1[C@@]23[C@@]4(C[C@@H](O)[C@@H](C(=O)C2)CC3)CCC[C@H]4C1
• Title of publication: Facile access to diverse all-carbon quaternary center containing spirobicycles by exploring a tandem Castro–Stephens coupling/acyloxy shift/cyclization/semipinacol rearrangement sequence
• Authors of publication: Zhang, Ye; Zheng, Tian-Lu; Cheng, Fu; Dai, Kun-Long; Zhang, Kun; Ma, Ai-Jun; Zhang, Fu-Min; Zhang, Xiao-Ming; Wang, Shao-Hua; Tu, Yong-Qiang
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3878 - 3884
• a: 7.2165 ± 0.0003 Å
• b: 8.3504 ± 0.0003 Å
• c: 11.317 ± 0.0004 Å
• α: 82.649 ± 0.003°
• β: 76.258 ± 0.003°
• γ: 68.964 ± 0.004°
• Cell volume: 617.61 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No