Information card for entry 4030374

Structure parameters

• Formula: C23 H16 O3
• Calculated formula: C23 H16 O3
• SMILES: o1c2ccccc2c(c(c1=O)C(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Preparation of 3-Acyl-4-arylcoumarins via Metal-Free Tandem Oxidative Acylation/Cyclization between Alkynoates with Aldehydes.
• Authors of publication: Mi, Xia; Wang, Chenyang; Huang, Mengmeng; Wu, Yusheng; Wu, Yangjie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 148
• a: 11.9905 ± 0.0002 Å
• b: 8.82516 ± 0.00014 Å
• c: 34.0165 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3599.56 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No