Information card for entry 4036180

Structure parameters

• Formula: C23 H18 O3
• Calculated formula: C23 H18 O3
• SMILES: o1c2c(cc1c1ccccc1)c(ccc2c1ccccc1)C(=O)OCC
• 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: 12.3414 ± 0.0004 Å
• b: 20.8549 ± 0.0006 Å
• c: 6.9482 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1788.32 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No