Information card for entry 1511909

Structure parameters

• Formula: C20 H19 Br N4 O3
• Calculated formula: C20 H19 Br N4 O3
• SMILES: Brc1ccc2N(C(=O)[C@@]3(N(C(=C)CC3(C#N)C#N)C(=O)OC(C)(C)C)c2c1)C
• Title of publication: Asymmetric One-Pot Sequential Mannich/Hydroamination Reaction by Organo- and Gold Catalysts: Synthesis of Spiro[pyrrolidin-3,2'-oxindole] Derivatives.
• Authors of publication: Chen, Xianjie; Chen, Hui; Ji, Xun; Jiang, Hualiang; Yao, Zhu-Jun; Liu, Hong
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1846 - 1849
• a: 9.2928 ± 0.001 Å
• b: 10.4817 ± 0.0011 Å
• c: 11.6022 ± 0.0013 Å
• α: 75.347 ± 0.002°
• β: 66.757 ± 0.002°
• γ: 89.136 ± 0.002°
• Cell volume: 1000.04 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No