Information card for entry 7117154

Structure parameters

• Formula: C20 H16 Cl F3 N2 O2
• Calculated formula: C20 H16 Cl F3 N2 O2
• SMILES: Clc1cc2N(C(=O)[C@]3(N[C@@H]([C@H]([C@@H]3C=O)c3ccccc3)C(F)(F)F)c2cc1)C
• Title of publication: The asymmetric synthesis of CF3-containing spiro[pyrrolidin-3,2'-oxindole] through the organocatalytic 1,3-dipolar cycloaddition reaction
• Authors of publication: Mingxia Ma; Yuanyuan Zhu; Quantao Sun; Xiaoyuan Li; Jinhuan Su; Long Zhao; Yanyan Zhao; Shuai Qiu; Wenjin Yan; Kairong Wang; Rui Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8789
• a: 10.4449 ± 0.0008 Å
• b: 7.9864 ± 0.0006 Å
• c: 11.2224 ± 0.0009 Å
• α: 90°
• β: 93.069 ± 0.007°
• γ: 90°
• Cell volume: 934.8 ± 0.13 ų
• Cell temperature: 292.88 ± 0.1 K
• Ambient diffraction temperature: 292.88 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No