Information card for entry 7152225

Structure parameters

• Formula: C31 H22 Cl3 N3 O3
• Calculated formula: C31 H22 Cl3 N3 O3
• SMILES: ClC(Cl)Cl.O1C2=C(C(=O)C[C@H]1c1ccccc1)[C@@]1(c3c(NC1=O)cccc3)C([C@H](C2)c1ccccc1)(C#N)C#N.ClC(Cl)Cl.O1C2=C(C(=O)C[C@@H]1c1ccccc1)[C@]1(c3c(NC1=O)cccc3)C([C@@H](C2)c1ccccc1)(C#N)C#N
• Title of publication: Efficient synthesis of multicyclic spirooxindoles via a cascade Michael/Michael/oxa-Michael reaction of curcumins and isatylidene malononitriles.
• Authors of publication: Yin, Xiao-Gang; Liu, Xin-Yun; Hu, Zhi-Peng; Yan, Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 1506 - 1509
• a: 12.4462 ± 0.0002 Å
• b: 13.975 ± 0.0002 Å
• c: 16.7998 ± 0.0003 Å
• α: 90°
• β: 110.205 ± 0.002°
• γ: 90°
• Cell volume: 2742.27 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0581
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No