Information card for entry 4519173

Structure parameters

• Formula: C21 H21 N O2
• Calculated formula: C21 H21 N O2
• Title of publication: Chemo-, Regio-, and Stereoselective Assembly of Polysubstituted Furan-2(5H)-ones Enabled by Rh(III)-Catalyzed Domino C–H Alkenylation/Directing Group Migration/Lactonization: A Combined Experimental and Computational Study
• Authors of publication: Zhao, Fei; Zhou, Zhi; Lu, Yangbin; Qiao, Jin; Zhang, Xiaoning; Gong, Xin; Liu, Siyu; Lin, Shuang; Wu, Xiaowei; Yi, Wei
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 13921 - 13934
• a: 5.2145 ± 0.0004 Å
• b: 15.0019 ± 0.0017 Å
• c: 21.336 ± 0.0012 Å
• α: 92.576 ± 0.008°
• β: 90.425 ± 0.007°
• γ: 90.701 ± 0.008°
• Cell volume: 1667.2 ± 0.2 ų
• Cell temperature: 179 ± 40 K
• Ambient diffraction temperature: 179 ± 40 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.1135
• Weighted residual factors for significantly intense reflections: 0.3191
• Weighted residual factors for all reflections included in the refinement: 0.3639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No