Information card for entry 1508778

Structure parameters

• Formula: C17 H18 Cl N O Si
• Calculated formula: C17 H18 Cl N O Si
• SMILES: C(#N)C12C(=O)c3ccc(cc3C(=C1CCC2)[Si](C)(C)C)Cl
• Title of publication: Tandem Cyclization of α-Cyano α-Alkynyl Aryl Ketones Induced by tert-Butyl Hydroperoxide and Tetrabutylammonium Iodide.
• Authors of publication: Wong, Ying-Chieh; Tseng, Chen-Tso; Kao, Tzu-Ting; Yeh, Yu-Cheng; Shia, Kak-Shan
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6024 - 6027
• a: 17.129 ± 0.0012 Å
• b: 10.1809 ± 0.0006 Å
• c: 19.7805 ± 0.001 Å
• α: 90°
• β: 104.155 ± 0.003°
• γ: 90°
• Cell volume: 3344.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No