Information card for entry 4034279

Structure parameters

• Formula: C17 H12 N2 O
• Calculated formula: C17 H12 N2 O
• SMILES: C1(=O)C(=C(\c2ccccc2)C#N)\c2c(cccc2)N1C
• 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: 15.8855 ± 0.0016 Å
• b: 10.6751 ± 0.0013 Å
• c: 16.2034 ± 0.0017 Å
• α: 90°
• β: 102.86 ± 0.01°
• γ: 90°
• Cell volume: 2678.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No