Information card for entry 1557617

Structure parameters

• Formula: C23 H28 N2 O3 S
• Calculated formula: C23 H28 N2 O3 S
• SMILES: S(=O)(=O)(NN=C1CC(CC(C1)(c1ccccc1)C(=O)C)(C)C)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: 10.3539 ± 0.0002 Å
• b: 19.9619 ± 0.0004 Å
• c: 11.8443 ± 0.0003 Å
• α: 90°
• β: 113.384 ± 0.003°
• γ: 90°
• Cell volume: 2246.95 ± 0.1 ų
• Cell temperature: 295 ± 0.1 K
• Ambient diffraction temperature: 295 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No