Information card for entry 7155425

Structure parameters

• Formula: C31 H27 Cl N4 O5
• Calculated formula: C31 H27 Cl N4 O5
• SMILES: Clc1c2N(C(=O)[C@@]3(OC(=C(C#N)[C@@]43c3c(N(C4=O)Cc4ccccc4)cccc3)N)c2ccc1)C.O(C(=O)C)CC.Clc1c2N(C(=O)[C@]3(OC(=C(C#N)[C@]43c3c(N(C4=O)Cc4ccccc4)cccc3)N)c2ccc1)C.O(C(=O)C)CC
• Title of publication: A DBU-catalyzed Michael-Pinner-isomerization cascade reaction of 3-hydroxyoxindoles with isatylidene malononitriles: access to highly functionalized bispirooxindoles containing a fully substituted dihydrofuran motif.
• Authors of publication: Zhu, Yan-Shuo; Wang, Wen-Bo; Yuan, Bei-Bei; Li, Ya-Ning; Wang, Qi-Lin; Bu, Zhan-Wei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 984 - 990
• a: 9.8525 ± 0.001 Å
• b: 11.9699 ± 0.0013 Å
• c: 12.0037 ± 0.0013 Å
• α: 83.402 ± 0.002°
• β: 88.727 ± 0.002°
• γ: 75.661 ± 0.002°
• Cell volume: 1362.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No