Information card for entry 4036368

Structure parameters

• Formula: C27 H30 N3 O7
• Calculated formula: C27 H30 N3 O7
• SMILES: O(C(=O)N1c2c([C@@]3([C@@H](N4N([C@@H]3c3ccccc3)CCC4=O)C(=O)OC)C1=O)cc(OC)cc2)C(C)(C)C
• Title of publication: Asymmetric [3 + 2] Cycloaddition of Methyleneindolinones with N,N'-Cyclic Azomethine Imines Catalyzed by a N,N'-Dioxide-Mg(OTf)2 Complex.
• Authors of publication: Yin, Chengkai; Lin, Lili; Zhang, Dong; Feng, Juhua; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9691 - 9699
• a: 9.588 ± 0.0003 Å
• b: 12.774 ± 0.0003 Å
• c: 21.6395 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2650.34 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No