Information card for entry 1512043

Structure parameters

• Formula: C13 H16 N2 O Si
• Calculated formula: C13 H16 N2 O Si
• SMILES: [nH]1c(cc2c(ccnc12)OC)C#C[Si](C)(C)C
• Title of publication: Consecutive Gold(I)-Catalyzed Cyclization Reactions of o-(Buta-1,3-diyn-1-yl-)-Substituted N-Aryl Ureas: A One-Pot Synthesis of Pyrimido[1,6-a]indol-1(2H)-ones and Related Systems.
• Authors of publication: Sharp, Phillip P.; Banwell, Martin G.; Renner, Jens; Lohmann, Klaas; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2616 - 2619
• a: 10.4811 ± 0.0002 Å
• b: 12.0788 ± 0.0003 Å
• c: 11.7324 ± 0.0003 Å
• α: 90°
• β: 112.056 ± 0.0014°
• γ: 90°
• Cell volume: 1376.62 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.061
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.1441
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No