Information card for entry 4032826

Structure parameters

• Formula: C20 H19 N3 O3
• Calculated formula: C20 H19 N3 O3
• SMILES: c1ccccc1NC(=O)C1(C(=O)C(=C(C)N1)C(=O)Nc1ccccc1)C
• Title of publication: In Situ Generated TEMPO Oxoammonium Salt Mediated Tandem Cyclization of β-Oxoamides with Amine Hydrochlorides for the Synthesis of Pyrrolin-4-ones.
• Authors of publication: Zhao, Xuna; Liu, Tong-Xin; Ma, Nana; Zhang, Guisheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6125 - 6132
• a: 8.1119 ± 0.0008 Å
• b: 9.8266 ± 0.0011 Å
• c: 11.556 ± 0.0012 Å
• α: 76.289 ± 0.009°
• β: 86.458 ± 0.008°
• γ: 78.125 ± 0.009°
• Cell volume: 875.67 ± 0.17 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No