Information card for entry 7158547

Structure parameters

• Formula: C21 H19 N O5
• Calculated formula: C21 H19 N O5
• SMILES: Oc1c(C(=O)c2cn(c(=O)c(c2)c2ccccc2O)CCOC)cccc1
• Title of publication: Ring opening and skeletal reconstruction of 3-vinyl benzofuranone-chromone synthons: catalyst-free access to skeletally-diverse 2-pyridone and optically active imidazoline derivatives
• Authors of publication: Wang, Wei-Na; Liu, Ren-Ming; Zhang, Lei; Liu, Xiong-Li; Dai, Yi-Feng; Yu, Zhang-Biao; Peng, Li-Jun
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 29.9557 ± 0.001 Å
• b: 7.3668 ± 0.0002 Å
• c: 8.1504 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.61 ± 0.1 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 199.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No