Information card for entry 1553011

Structure parameters

• Formula: C31 H44 N2 O Si2
• Calculated formula: C31 H44 N2 O Si2
• SMILES: [Si](C#Cc1n(c(c(N)c1[Si](C)(C)C(C)(C)C)c1ccccc1)c1ccc(OC)cc1)(C)(C)C(C)(C)C
• Title of publication: Titanium-mediated cross-coupling reactions of 1,3-butadiynes with α-iminonitriles to 3-aminopyrroles: observation of an imino aza-Nazarov cyclization
• Authors of publication: You, Xu; Xie, Xin; Sun, Renhong; Chen, Haoyi; Li, Shi; Liu, Yuanhong
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 940
• a: 12.32 ± 0.0009 Å
• b: 12.6141 ± 0.001 Å
• c: 21.9831 ± 0.0017 Å
• α: 90°
• β: 93.771 ± 0.002°
• γ: 90°
• Cell volume: 3408.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No