Information card for entry 7155952

Structure parameters

• Formula: C29 H27 N4 O
• Calculated formula: C29 H27 N4 O
• SMILES: n1(c2c3c(nccc3)c(NC(=O)C34CC5CC(C3)CC(C4)C5)cc2)nc(cc1)c1ccccc1
• Title of publication: Visible- Light-Promoted Selective C‒H Amination of Heteroarenes with Heteroaromatic Amines under Metal-Free Conditions
• Authors of publication: Subbarayappa, Adimurthy; Samanta, Supravat; Ravi, Chitrakar; Sadu, Nageswararao; Joshi, Abhisek
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.6623 ± 0.0018 Å
• b: 15.496 ± 0.003 Å
• c: 16.311 ± 0.003 Å
• α: 83.237 ± 0.003°
• β: 82.104 ± 0.003°
• γ: 76.194 ± 0.003°
• Cell volume: 2340 ± 0.8 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: 0.094
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2342
• 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