Information card for entry 1553010

Structure parameters

• Formula: C37 H27 Br N2 O2 S
• Calculated formula: C37 H27 Br N2 O2 S
• SMILES: Brc1ccc(n2c(c(c(c2C#Cc2ccccc2)c2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
• 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: 10.3013 ± 0.0015 Å
• b: 13.0206 ± 0.0018 Å
• c: 13.9427 ± 0.0018 Å
• α: 117.359 ± 0.003°
• β: 105.117 ± 0.003°
• γ: 95.85 ± 0.003°
• Cell volume: 1548.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0952
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No