Information card for entry 7158432

Structure parameters

• Formula: C43 H32 N2 O2
• Calculated formula: C43 H32 N2 O2
• SMILES: o1c(c(c2c1cccc2)C1(C(=O)N(N=C1c1ccccc1)c1ccccc1)Cc1ccccc1)C(c1ccccc1)c1ccccc1
• Title of publication: C-4 benzofuranylation of pyrazolones by a metal-free catalyzed indirect heteroarylation strategy.
• Authors of publication: Zhang, Wande; Nawaz, Shah; Huang, Yue; Gong, Wenjing; Wei, Xingfu; Qu, Jingping; Wang, Baomin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 46
• Pages of publication: 10215 - 10222
• a: 11.7039 ± 0.0006 Å
• b: 17.6409 ± 0.0008 Å
• c: 15.4808 ± 0.0007 Å
• α: 90°
• β: 100.776 ± 0.0011°
• γ: 90°
• Cell volume: 3139.9 ± 0.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 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: 0.0674
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No