Information card for entry 4030955

Structure parameters

• Formula: C21 H22 N2 O4 Si
• Calculated formula: C21 H22 N2 O4 Si
• SMILES: [Si](C#CC(=O)C(\c1ccc(N(=O)=O)cc1)=C/Nc1ccc(OC)cc1)(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: 6.6005 ± 0.0003 Å
• b: 10.33 ± 0.0003 Å
• c: 15.2977 ± 0.0005 Å
• α: 96.372 ± 0.003°
• β: 95.057 ± 0.003°
• γ: 98.899 ± 0.003°
• Cell volume: 1018.22 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No