Information card for entry 1554555

Structure parameters

• Formula: C26 H31 N3 Si
• Calculated formula: C26 H31 N3 Si
• SMILES: [Si](C(C)C)(C#Cc1n(c2c(cccc2)N)c2c(c1)c(C#N)ccc2)(C(C)C)C(C)C
• Title of publication: Palladium-catalyzed regioselective C‒H alkynylation of indoles with bromoalkynes in water
• Authors of publication: Wu, Wanqing; Fang, Songjia; Jiang, Guangbin; Li, Meng; Jiang, Huanfeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2200
• a: 41.982 ± 0.002 Å
• b: 8.4505 ± 0.0002 Å
• c: 16.3226 ± 0.0009 Å
• α: 90°
• β: 123.085 ± 0.008°
• γ: 90°
• Cell volume: 4851.8 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2461
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No