Information card for entry 7157452

Structure parameters

• Formula: C25 H18 O3
• Calculated formula: C25 H18 O3
• SMILES: c1(=O)c(c(c2c(cc(cc2)C)o1)c1ccccc1)C#Cc1ccc(cc1)OC
• Title of publication: A visible-light-induced "on-off" one-pot synthesis of 3-arylacetylene coumarins with AIE properties.
• Authors of publication: Wu, Xinjie; Jia, Ming; Huang, Mengmeng; Kim, Jung Keun; Zhao, Zheng; Liu, Junkai; Xi, Jinhu; Li, Yabo; Wu, Yangjie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 3346 - 3353
• a: 21.9993 ± 0.0004 Å
• b: 12.5762 ± 0.0003 Å
• c: 13.8028 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3818.79 ± 0.14 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: 0.0521
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No