Information card for entry 4034281

Structure parameters

• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: O=C1N(c2c([C@]1(O)[C@@H](c1ccccc1)C#N)cccc2)C.O[C@]1(c2ccccc2N(C1=O)C)[C@H](c1ccccc1)C#N
• 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: 7.9727 ± 0.0004 Å
• b: 14.6193 ± 0.0007 Å
• c: 24.5046 ± 0.0011 Å
• α: 90°
• β: 97.712 ± 0.001°
• γ: 90°
• Cell volume: 2830.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No