Information card for entry 7107700

Structure parameters

• Formula: C22 H21 Cl N2 O5
• Calculated formula: C22 H21 Cl N2 O5
• SMILES: Clc1ccc2NC(=O)[C@@]3(c2c1)[C@@H]([C@@](NC3)(c1ccccc1)C(=O)OC)C(=O)OCC
• Title of publication: Organocatalytic stereocontrolled synthesis of 3,3'-pyrrolidinyl spirooxindoles by [3+2] annulation of isocyanoesters with methyleneindolinones
• Authors of publication: Liang-Liang Wang; Jian-Fei Bai; Lin Peng; Liang-Wen Qi; Li-Na Jia; Yun-Long Guo; Xi-Ya Luo; Xiaoying Xu; Li-xin Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5175
• a: 12.6866 ± 0.0015 Å
• b: 5.7581 ± 0.0007 Å
• c: 14.916 ± 0.0018 Å
• α: 90°
• β: 113.145 ± 0.002°
• γ: 90°
• Cell volume: 1001.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0878
• 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