Information card for entry 4034712

Structure parameters

• Formula: C36 H25 N O2
• Calculated formula: C36 H25 N O2
• SMILES: O1c2nc(c3ccccc3)c(c3ccccc3)c3c2c(C(=C1c1ccccc1)c1ccccc1)cc(OC)c3
• 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: 9.7491 ± 0.0005 Å
• b: 10.3104 ± 0.0005 Å
• c: 13.5196 ± 0.0007 Å
• α: 82.709 ± 0.004°
• β: 71.806 ± 0.005°
• γ: 87.816 ± 0.004°
• Cell volume: 1280.57 ± 0.12 ų
• Cell temperature: 291.16 ± 0.1 K
• Ambient diffraction temperature: 291.16 ± 0.1 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: 0.0692
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No