Information card for entry 7118694

Structure parameters

• Formula: C22 H21 Br N2 O5 S
• Calculated formula: C22 H21 F N2 O5 S
• SMILES: S1(=O)[C@]2(N(C(=O)C1)C(=O)OC(C)(C)C)c1c(N(C2=O)Cc2cc(F)ccc2)cccc1
• Title of publication: The enantioselective construction of chiral spirooxindole-based 4-thiazolidinone via asymmetric catalytic formal [3+2] annulation using a bifunctional catalyst.
• Authors of publication: Cheng, Ping; Guo, Wengang; Chen, Ping; Liu, Yan; Du, Xin; Li, Can
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 16
• Pages of publication: 3418 - 3421
• a: 9.0059 ± 0.0011 Å
• b: 12.9439 ± 0.0015 Å
• c: 18.305 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2133.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No