Information card for entry 7129487

Structure parameters

• Formula: C23 H21 N O7
• Calculated formula: C23 H21 N O7
• SMILES: N12CCCc3c1c(CCC2)c1OC(=O)c2c(c1c3)c(c(O)c(c2)C(=O)OC)C(=O)OC
• Title of publication: Direct transformation of coumarins into orange-red emitting rhodols.
• Authors of publication: Vygranenko, Kateryna V.; Poronik, Yevgen M.; Bousquet, Manon H. E.; Vakuliuk, Olena; Jacquemin, Denis; Gryko, Daniel T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 10
• Pages of publication: 1542 - 1545
• a: 11.714 ± 0.0013 Å
• b: 9.9926 ± 0.0012 Å
• c: 16.775 ± 0.002 Å
• α: 90°
• β: 98.713 ± 0.007°
• γ: 90°
• Cell volume: 1940.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No