Information card for entry 1556024

Structure parameters

• Formula: C43 H30 N2 O2
• Calculated formula: C43 H30 N2 O2
• SMILES: c1cccc2c1c(=O)n1c(c3c([C@@]4([C@@]1(c1ccccc1)C(=C(c1ccccc1)O4)c1ccccc1)c1ccccc1)cc(cc3)C)n2.c1cccc2c1c(=O)n1c(c3c([C@]4([C@]1(c1ccccc1)C(=C(c1ccccc1)O4)c1ccccc1)c1ccccc1)cc(cc3)C)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: 10.4789 ± 0.0009 Å
• b: 12.074 ± 0.0011 Å
• c: 12.5011 ± 0.0011 Å
• α: 92.552 ± 0.007°
• β: 94.697 ± 0.007°
• γ: 98.319 ± 0.007°
• Cell volume: 1557.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1022
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No