Information card for entry 1557618

Structure parameters

• Formula: C22 H30 N2 O4 S
• Calculated formula: C22 H30 N2 O4 S
• SMILES: S(=O)(=O)(N/N=C\1[C@@]2(C[C@H](C=C(OC(=O)C)C2)C(C)C)CCC1)c1ccc(cc1)C.S(=O)(=O)(N/N=C\1[C@]2(C[C@@H](C=C(OC(=O)C)C2)C(C)C)CCC1)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: 9.961 ± 0.0003 Å
• b: 17.5295 ± 0.0006 Å
• c: 13.2899 ± 0.0004 Å
• α: 90°
• β: 101.667 ± 0.003°
• γ: 90°
• Cell volume: 2272.62 ± 0.13 ų
• Cell temperature: 295.3 ± 0.2 K
• Ambient diffraction temperature: 295.3 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No