Information card for entry 7154162

Structure parameters

• Chemical name: Z. Fan
• Formula: C39 H26 Cl2 N2 O
• Calculated formula: C39 H26 Cl2 N2 O
• SMILES: Clc1c(Cl)c(=O)n(c2c3c(c(c(c4ccccc4)c(c3c3ccccc3)c3ccccc3)c3ccccc3)c(cc2)C)nc1
• Title of publication: Late-stage diversification of biologically active pyridazinones via a direct C-H functionalization strategy.
• Authors of publication: Li, Wei; Fan, Zhoulong; Geng, Kaijun; Xu, Youjun; Zhang, Ao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 539 - 548
• a: 7.1928 ± 0.0003 Å
• b: 13.3215 ± 0.0006 Å
• c: 32.7007 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3133.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No