Information card for entry 7109527

Structure parameters

• Formula: C27 H28 Br N3 O6
• Calculated formula: C27 H28 Br N3 O6
• SMILES: Brc1cc([C@@H]2N3N(C(=O)CC3)[C@H]([C@]32c2ccccc2N(C3=O)C(=O)OC(C)(C)C)C(=O)OCC)ccc1
• Title of publication: Enantioselective 1,3-dipolar cycloaddition of methyleneindolinones and N,N'-cyclic azomethine imines
• Authors of publication: Liang Hong; Ming Kai; Chongyang Wu; Wangsheng Sun; Gongming Zhu; Guofeng Li; Xiaojun Yao; Rui Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6713
• a: 9.93 ± 0.002 Å
• b: 11.163 ± 0.003 Å
• c: 24.219 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2684.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No