Information card for entry 1555894

Structure parameters

• Formula: C29 H25 F N2 O2
• Calculated formula: C29 H25 F N2 O2
• SMILES: c1ccccc1c1c(c(c(c(c2ccccc2)n1)C(=O)OCC)c1ccc(cc1)C)F.C(#N)C
• Title of publication: One-Pot Reactions for Modular Synthesis of Polysubstituted and Fused Pyridines.
• Authors of publication: Song, Zhidong; Huang, Xin; Yi, Wenbin; Zhang, Wei
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5640 - 5643
• a: 9.0735 ± 0.0017 Å
• b: 11.257 ± 0.0019 Å
• c: 11.893 ± 0.002 Å
• α: 91.917 ± 0.005°
• β: 90.265 ± 0.005°
• γ: 99.335 ± 0.005°
• Cell volume: 1197.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No