Information card for entry 1557614

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O1[C@]2(O)C[C@@]3(C(=O)C[C@@H]4[C@@]3(CC1)CCC4)CCC2.O1CC[C@@]23CCC[C@H]3CC(=O)[C@@]32C[C@@]1(O)CCC3
• 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: 7.6688 ± 0.0003 Å
• b: 22.4305 ± 0.0006 Å
• c: 15.4747 ± 0.0005 Å
• α: 90°
• β: 101.329 ± 0.004°
• γ: 90°
• Cell volume: 2610.02 ± 0.15 ų
• Cell temperature: 292.89 ± 0.12 K
• Ambient diffraction temperature: 292.89 ± 0.12 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No