Information card for entry 1553013

Structure parameters

• Formula: C33 H47 Br N2 O3 Si2
• Calculated formula: C33 H47 Br N2 O3 Si2
• 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: 12.938 ± 0.004 Å
• b: 17.204 ± 0.005 Å
• c: 18.135 ± 0.006 Å
• α: 82.713 ± 0.005°
• β: 85.701 ± 0.004°
• γ: 70.712 ± 0.004°
• Cell volume: 3777 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2878
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2264
• Weighted residual factors for all reflections included in the refinement: 0.3316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No