Information card for entry 4034280

Structure parameters

• Formula: C17 H13 F N2 O2
• Calculated formula: C17 H13 F N2 O2
• SMILES: c12c(N(C(=O)[C@@]1([C@H](C#N)c1ccccc1)O)C)ccc(F)c2.c12c(N(C(=O)[C@]1([C@@H](C#N)c1ccccc1)O)C)ccc(F)c2
• Title of publication: "On Water" Direct Organocatalytic Cyanoarylmethylation of Isatins for the Diastereoselective Synthesis of 3-Hydroxy-3-cyanomethyl Oxindoles.
• Authors of publication: Zhang, Yong; Luo, Liang; Ge, Jin; Yan, Su-Qiong; Peng, Yan-Xin; Liu, Ya-Ru; Liu, Jin-Xiang; Liu, Chong; Ma, Tianqiong; Luo, Hai-Qing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4000 - 4008
• a: 12.5854 ± 0.001 Å
• b: 8.978 ± 0.0007 Å
• c: 12.7456 ± 0.001 Å
• α: 90°
• β: 97.805 ± 0.002°
• γ: 90°
• Cell volume: 1426.81 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No