Information card for entry 7062802

Structure parameters

• Formula: C21 H16 O3
• Calculated formula: C21 H16 O3
• SMILES: o1c(c(/C=C/c2ccccc2)c2c1cccc2OCC#C)C(=O)C
• Title of publication: Unusual participation of O-propargyl group during the cyclization of 6-hydroxy-2-propargyl ethers of aryl chalcones: one-pot synthesis of 2-acyl-3-styrylbenzofuran and 7-aryldibenzo[b,d]furan-1,7-diols
• Authors of publication: Samyuktha, Arimalai Dinakararaja; Ethiraj, Kannatt Radhakrishnan; Shanmugam, Ponnusamy
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 45
• Pages of publication: 20818 - 20830
• a: 10.4864 ± 0.0011 Å
• b: 10.049 ± 0.0009 Å
• c: 15.2051 ± 0.0013 Å
• α: 90°
• β: 89.824 ± 0.003°
• γ: 90°
• Cell volume: 1602.3 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No