Information card for entry 4037491

Structure parameters

• Formula: C30 H22 Br N3 O5 S
• Calculated formula: C30 H22 Br N3 O5 S
• SMILES: Brc1ccc(C(=C(C#N)C#N)[C@]2([C@]3(c4c(N(S(=O)(=O)c5ccc(cc5)C)C3=O)cccc4)C2)C(=O)OCC)cc1.Brc1ccc(C(=C(C#N)C#N)[C@@]2([C@@]3(c4c(N(S(=O)(=O)c5ccc(cc5)C)C3=O)cccc4)C2)C(=O)OCC)cc1
• Title of publication: PPh₃ Mediated Reductive Annulation Reaction between Isatins and Electron Deficient Dienes to Construct Spirooxindole Compounds.
• Authors of publication: Zhang, Lei; Lu, Hong; Xu, Guo-Qiang; Wang, Zhu-Yin; Xu, Peng-Fei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 11
• Pages of publication: 5782 - 5789
• a: 8.2464 ± 0.0005 Å
• b: 16.2806 ± 0.001 Å
• c: 21.1267 ± 0.0011 Å
• α: 90°
• β: 97.119 ± 0.006°
• γ: 90°
• Cell volume: 2814.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1222
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2594
• Weighted residual factors for all reflections included in the refinement: 0.2736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No