Information card for entry 1556025

Structure parameters

• Formula: C42 H28 N2 O2
• Calculated formula: C42 H28 N2 O2
• SMILES: c1cccc2c1c(=O)n1c(c3ccccc3[C@]3([C@@]1(C(=C(c1ccccc1)O3)c1ccccc1)c1ccccc1)c1ccccc1)n2.c1cccc2c1c(=O)n1c(c3ccccc3[C@@]3([C@]1(C(=C(c1ccccc1)O3)c1ccccc1)c1ccccc1)c1ccccc1)n2
• Title of publication: Construction of Fused Polyheterocycles through Sequential [4 + 2] and [3 + 2] Cycloadditions.
• Authors of publication: Feng, Yadong; Tian, Nian; Li, Yudong; Jia, Chunqi; Li, Xuening; Wang, Lianhui; Cui, Xiuling
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1658 - 1661
• a: 18.5446 ± 0.001 Å
• b: 17.7946 ± 0.0009 Å
• c: 18.9442 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6251.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No