Information card for entry 4037492

Structure parameters

• Formula: C30 H23 N3 O5 S
• Calculated formula: C30 H23 N3 O5 S
• SMILES: S(=O)(=O)(N1c2ccccc2C2(C1=O)CC(=C(C2(C#N)C#N)c1ccccc1)C(=O)OCC)c1ccc(cc1)C
• 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: 12.5227 ± 0.0005 Å
• b: 13.8588 ± 0.0004 Å
• c: 15.9556 ± 0.0006 Å
• α: 90°
• β: 101.452 ± 0.004°
• γ: 90°
• Cell volume: 2713.96 ± 0.17 ų
• Cell temperature: 292.78 ± 0.1 K
• Ambient diffraction temperature: 292.78 ± 0.1 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: 0.117
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No