Information card for entry 4034515

Structure parameters

• Formula: C29 H31 F3 N2 O8
• Calculated formula: C29 H31 F3 N2 O8
• SMILES: FC(F)(F)[C@H]1[C@@]2(c3c(N(C2=O)C(=O)OC(C)(C)C)cccc3)[C@H](NC1(C(=O)OCC)C(=O)OCC)c1ccccc1O.FC(F)(F)[C@@H]1[C@]2(c3c(N(C2=O)C(=O)OC(C)(C)C)cccc3)[C@@H](NC1(C(=O)OCC)C(=O)OCC)c1ccccc1O
• Title of publication: Quaternary Carbon Center Forming [3 + 2] Cyclization Reaction by Adjusting the Substituents of Substrates.
• Authors of publication: Yang, Xie-Chao; Liu, Jin-Yu; Liu, Zhen; Hu, Xiu-Qin; Xu, Peng-Fei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13871 - 13880
• a: 13.0658 ± 0.0008 Å
• b: 12.6324 ± 0.0007 Å
• c: 18.3843 ± 0.0011 Å
• α: 90°
• β: 107.83 ± 0.007°
• γ: 90°
• Cell volume: 2888.6 ± 0.3 ų
• Cell temperature: 295.1 ± 0.18 K
• Ambient diffraction temperature: 295.1 ± 0.18 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No