Information card for entry 7246830

Structure parameters

• Formula: C24 H19 N O3
• Calculated formula: C24 H19 N O3
• SMILES: o1c(nc(c2ccccc2OC)c1C1c2ccccc2Oc2ccccc12)C
• Title of publication: Electrochemical oxidation-induced benzylic C(sp3)–H functionalization towards the atom-economic synthesis of oxazole heterocycles
• Authors of publication: Yang, Na; Li, Anni; Gao, Hui; Liao, Li-Mei; Yang, Yu-Ping; Wang, Pei-Long; Li, Hongji
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 5128 - 5133
• a: 8.998 ± 0.003 Å
• b: 13.804 ± 0.004 Å
• c: 14.731 ± 0.004 Å
• α: 90°
• β: 92.647 ± 0.01°
• γ: 90°
• Cell volume: 1827.8 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0523
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No