Information card for entry 1552993

Structure parameters

• Formula: C17 H11 Cl F N O3
• Calculated formula: C17 H11 Cl F N O3
• SMILES: Clc1ccc2NC(=O)[C@@](O)(c2c1)[C@@]1(C(=O)c2ccccc2C1)F
• Title of publication: Highly stereoselective construction of adjacent tetrasubstituted carbon stereogenic centres via an organocatalytic Mukaiyama-aldol reaction of monofluorinated silyl enol ethers to isatins
• Authors of publication: Liu, Yun-Lin; Liao, Fu-Min; Niu, Yan-Fei; Zhao, Xiao-Li; Zhou, Jian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 742
• a: 6.6455 ± 0.0002 Å
• b: 14.068 ± 0.0005 Å
• c: 15.4102 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.68 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No