Information card for entry 7155749

Structure parameters

• Formula: C40 H26 N2 O4
• Calculated formula: C40 H26 N2 O4
• SMILES: c1ccccc1CN1c2ccccc2C2(C1=O)c1c(c3c2cc(C)cc3)oc2c3c(cc(c4ccc(cc4)N(=O)=O)c12)cccc3
• Title of publication: Selective Construction of Polycyclic Spirooxindoles via Cu(OTf)2/HOTf-catalyzed Domino Reaction of o-Arylalkynylacetophenones and 3-Phenacylideneoxindoles
• Authors of publication: Yang, Ren-Yin; Sun, Jing; Sun, Qiu; Yan, Chao Guo
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 22.5392 ± 0.0013 Å
• b: 7.9506 ± 0.0005 Å
• c: 23.0909 ± 0.0009 Å
• α: 90°
• β: 120.813 ± 0.004°
• γ: 90°
• Cell volume: 3553.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1517
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2392
• Weighted residual factors for all reflections included in the refinement: 0.2685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No