Information card for entry 4036178

Structure parameters

• Formula: C24 H22 O3
• Calculated formula: C24 H22 O3
• SMILES: O1/C(=C/C(=O)OCC)CC(C(=C1C)C#Cc1ccccc1)c1ccccc1
• 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: 15.467 ± 0.003 Å
• b: 5.7705 ± 0.001 Å
• c: 22.341 ± 0.005 Å
• α: 90°
• β: 99.1 ± 0.02°
• γ: 90°
• Cell volume: 1968.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No