Information card for entry 4030453

Structure parameters

• Formula: C22 H14 O3
• Calculated formula: C22 H14 O3
• SMILES: c1(=O)c(c(c2c(cccc2)o1)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Silver-Mediated Radical Cyclization of Alkynoates and α-Keto Acids Leading to Coumarins via Cascade Double C-C Bond Formation.
• Authors of publication: Yan, Kelu; Yang, Daoshan; Wei, Wei; Wang, Fen; Shuai, Yuanyuan; Li, Qiannan; Wang, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1550 - 1556
• a: 9.696 ± 0.002 Å
• b: 10.159 ± 0.002 Å
• c: 10.316 ± 0.002 Å
• α: 61.424 ± 0.002°
• β: 78.793 ± 0.002°
• γ: 65.588 ± 0.002°
• Cell volume: 812.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No