Information card for entry 4513839

Structure parameters

• Formula: C21 H19 N O4
• Calculated formula: C21 H19 N O4
• SMILES: O(C(=O)C(=C=C[C@@]1(O)C(=O)Nc2ccccc12)Cc1ccccc1)CC
• Title of publication: Diastereoselective and Enantioselective Alleno-aldol Reaction of Allenoates with Isatins to Synthesis of Carbinol Allenoates Catalyzed by Gold
• Authors of publication: Wang, Gang; Liu, Xiaohua; Chen, Yushuang; Yang, Jian; Li, Jun; Lin, Lili; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2482
• a: 7.32516 ± 0.00019 Å
• b: 13.4286 ± 0.0003 Å
• c: 19.6168 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1929.64 ± 0.09 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 119.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No