Information card for entry 1557613

Structure parameters

• Formula: C22 H28 O5 S
• Calculated formula: C22 H28 O5 S
• SMILES: S(=O)(=O)(OCC[C@@]12[C@@H](CCC1)CC(=O)[C@@]12CCCC(=O)C1)c1ccc(cc1)C.S(=O)(=O)(OCC[C@]12[C@H](CCC1)CC(=O)[C@]12CCCC(=O)C1)c1ccc(cc1)C
• 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: 7.3975 ± 0.0003 Å
• b: 10.7485 ± 0.0005 Å
• c: 13.1441 ± 0.0005 Å
• α: 92.571 ± 0.003°
• β: 96.25 ± 0.004°
• γ: 97.449 ± 0.004°
• Cell volume: 1028.29 ± 0.08 ų
• Cell temperature: 292.1 ± 0.3 K
• Ambient diffraction temperature: 292.1 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No