Information card for entry 4034711

Structure parameters

• Formula: C36 H25 N O
• Calculated formula: C36 H25 N O
• SMILES: c12c3c(c(c(c4ccccc4)n2)c2ccccc2)ccc(c3C(=C(c2ccccc2)O1)c1ccccc1)C
• Title of publication: Double ortho-C-H Activation/Annulation of Benzamides with Aryl Alkynes: A Route to Double-Helical Polycyclic Heteroaromatics.
• Authors of publication: Li, Jian; Liu, Junjie; Yin, Jiangliang; Zhang, Yuming; Han, Weiguo; Lan, Jingbo; Wu, Di; Bin, Zhengyang; You, Jingsong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 9.7838 ± 0.0009 Å
• b: 10.6982 ± 0.0009 Å
• c: 12.8472 ± 0.001 Å
• α: 79.071 ± 0.007°
• β: 79.762 ± 0.007°
• γ: 88.94 ± 0.007°
• Cell volume: 1299.1 ± 0.2 ų
• Cell temperature: 297.6 ± 0.5 K
• Ambient diffraction temperature: 297.6 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No