Information card for entry 4030954

Structure parameters

• Formula: C20 H20 N2 O3 Si
• Calculated formula: C20 H20 N2 O3 Si
• SMILES: [Si](/C=C\1N(C=C(C1=O)c1ccc(N(=O)=O)cc1)c1ccccc1)(C)(C)C
• Title of publication: Regioselective Transition-Metal-Free Synthesis of 2-(Trimethylsilylmethylene)pyrrol-3-ones by Thermal Cyclization of Acetylenic Enamines.
• Authors of publication: Golubev, Pavel R.; Pankova, Alena S.; Kuznetsov, Mikhail A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4545 - 4552
• a: 12.68993 ± 0.00011 Å
• b: 9.69273 ± 0.00008 Å
• c: 15.41784 ± 0.00012 Å
• α: 90°
• β: 100.547 ± 0.0008°
• γ: 90°
• Cell volume: 1864.35 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No