Information card for entry 1511860

Structure parameters

• Formula: C22 H17 Br N4 O4 S
• Calculated formula: C22 H17 Br N4 O4 S
• SMILES: Brc1ccc([C@@H]2[C@@H](c3onc(c3N(=O)=O)C)C(=S)N[C@@]32C(=O)N(C)c2ccccc32)cc1
• Title of publication: Highly efficient and stereocontrolled construction of 3,3'-pyrrolidonyl spirooxindoles via organocatalytic domino Michael/cyclization reaction.
• Authors of publication: Liu, Xiong-Li; Han, Wen-Yong; Zhang, Xiao-Mei; Yuan, Wei-Cheng
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1246 - 1249
• a: 30.977 ± 0.002 Å
• b: 6.0722 ± 0.0004 Å
• c: 11.0436 ± 0.0008 Å
• α: 90°
• β: 91.291 ± 0.001°
• γ: 90°
• Cell volume: 2076.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No