Information card for entry 7246418

Structure parameters

• Chemical name: (4R,7aR)-4-methyl-3,7-diphenyl-5,6,7,7a-tetrahydrofuro[2,3-b]pyridin-2(4H)-one
• Formula: C20 H19 N O2
• Calculated formula: C20 H19 N O2
• SMILES: O1[C@@H]2N(c3ccccc3)CC[C@H](C2=C(C1=O)c1ccccc1)C
• Title of publication: Electrochemical dual α,β-C(sp3)–H functionalization of cyclic N-aryl amines
• Authors of publication: Feng, Tian; Zhu, Zile; Zhang, Dongmei; Wang, Siyi; Li, Ruopu; Zhu, Zhaolin; Zhang, Xinxing; Qiu, Youai
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 2681 - 2689
• a: 9.58017 ± 0.00005 Å
• b: 9.58017 ± 0.00005 Å
• c: 33.7964 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3101.82 ± 0.04 ų
• Cell temperature: 100.01 ± 0.16 K
• Ambient diffraction temperature: 100.01 ± 0.16 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No