Information card for entry 4035675

Structure parameters

• Formula: C32 H26 N4 O6
• Calculated formula: C32 H26 N4 O6
• SMILES: O1[C@@]2(C(C(=C1N)C#N)=C([C@@H]([C@@]2(C#N)C(=O)OCC)c1cc(ccc1)C)c1ccc(N(=O)=O)cc1)c1cc(OC)ccc1.O1[C@]2(C(C(=C1N)C#N)=C([C@H]([C@]2(C#N)C(=O)OCC)c1cc(ccc1)C)c1ccc(N(=O)=O)cc1)c1cc(OC)ccc1
• Title of publication: DBU-Promoted Cascade Annulation of Nitroarylcyclopropane-1,1-dicarbonitriles and 3-Aryl-2-cyanoacrylates: An Access to Highly Functionalized Cyclopenta[ b]furan Derivatives.
• Authors of publication: Qian, Siran; Xie, Zengyang; Liu, Jiaming; Li, Mingshuang; Wang, Shan; Luo, Naili; Wang, Cunde
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14768 - 14776
• a: 19.2831 ± 0.0009 Å
• b: 14.1684 ± 0.0006 Å
• c: 23.4998 ± 0.0011 Å
• α: 90°
• β: 96.936 ± 0.002°
• γ: 90°
• Cell volume: 6373.4 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No