Information card for entry 4024890

Structure parameters

• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: c1ccccc1c1c(c(CC)[nH]c(=O)c1)C(=O)OCC
• Title of publication: One-Pot Synthesis of 2-Pyridones via Chemo- and Regioselective Tandem Blaise Reaction of Nitriles with Propiolates
• Authors of publication: Yu Sung Chun; Ka Yeon Ryu; Young Ok Ko; Joo Yeon Hong; Jongki Hong; Hyunik Shin; Sang-gi Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7556 - 7558
• a: 11.564 ± 0.002 Å
• b: 16.918 ± 0.003 Å
• c: 15.223 ± 0.003 Å
• α: 90°
• β: 109.86 ± 0.03°
• γ: 90°
• Cell volume: 2801.1 ± 1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No