Information card for entry 4034709

Structure parameters

• Formula: C43 H36 N O5
• Calculated formula: C43 H35 N O5
• SMILES: n1c2c3c(c4c(c2c2c5c1Oc1c6c(c7c(c1c5cc(c2)C(C)(C)C)cc(OC)cc7)ccc(OC)c6)cc(OC)cc4)ccc(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: 6.08424 ± 0.00009 Å
• b: 18.4274 ± 0.0002 Å
• c: 28.6542 ± 0.0004 Å
• α: 90°
• β: 93.835 ± 0.0012°
• γ: 90°
• Cell volume: 3205.42 ± 0.07 ų
• Cell temperature: 297.2 ± 0.5 K
• Ambient diffraction temperature: 297.2 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.0814
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No