Information card for entry 7155799

Structure parameters

• Formula: C20 H19 N O4
• Calculated formula: C20 H19 N O4
• SMILES: O1c2ccccc2C=C(C1=O)c1ccccc1NC(=O)OC(C)(C)C
• Title of publication: Organocatalytic condensation‒ring opening‒annulation cascade reactions between N-Bocindolin-2-ones/benzofuran-2(3H)-ones and salicylaldehydes for synthesis of 3-arylcoumarins
• Authors of publication: Cheng, Yuyu; Zhang, Pengfei; Jia, Yanwen; Fang, Zhiqiang; Li, Pengfei
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 11.3554 ± 0.0005 Å
• b: 9.9923 ± 0.0004 Å
• c: 15.6896 ± 0.0008 Å
• α: 90°
• β: 105.418 ± 0.002°
• γ: 90°
• Cell volume: 1716.18 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No