Information card for entry 7127988

Structure parameters

• Formula: C21 H17 Cl N2 O6
• Calculated formula: C21 H17 Cl N2 O6
• SMILES: Clc1ccc(C2=N[C@]3(O[C@H]2C(C(=O)OC)C(=O)OC)c2c(NC3=O)cccc2)cc1.Clc1ccc(C2=N[C@@]3(O[C@@H]2C(C(=O)OC)C(=O)OC)c2c(NC3=O)cccc2)cc1
• Title of publication: Copper-catalyzed regioselective [3+2] annulation of malonate-tethered acyl oximes with isatins.
• Authors of publication: Duan, Jindian; Mao, Yiyang; Xian, Anmei; Rong, Binsen; Xu, Gaochen; Li, Zhenjiang; Zhao, Lili; Zhu, Ning; Guo, Kai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 27
• Pages of publication: 3379 - 3382
• a: 32.8416 ± 0.0015 Å
• b: 32.8416 ± 0.0015 Å
• c: 9.779 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9134.3 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No