Information card for entry 4036181

Structure parameters

• Formula: C23 H17 N O5
• Calculated formula: C23 H17 N O5
• SMILES: o1c2c(c(C(=O)OCC)ccc2c2ccccc2)cc1c1c(N(=O)=O)cccc1
• Title of publication: Divergence in the reactivity between amine- and phosphine-catalyzed cycloaddition reactions of allenoates with enynals: one-pot gold-catalyzed synthesis of trisubstituted benzofurans from the [3 + 2] cycloadduct via 1,2-alkyl migration and dehydrogenation.
• Authors of publication: Kumari, A. Leela Siva; Swamy, K. C. Kumara
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 4084 - 4096
• a: 15.4744 ± 0.0003 Å
• b: 16.1876 ± 0.0003 Å
• c: 15.6267 ± 0.0003 Å
• α: 90°
• β: 100.335 ± 0.0018°
• γ: 90°
• Cell volume: 3850.87 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0703
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No