Information card for entry 4028454

Structure parameters

• Chemical name: 3-(9-benzyl-9H-purin-6-yl)naphthalen-2-yl acetate
• Formula: C24 H18 N4 O2
• Calculated formula: C24 H18 N4 O2
• SMILES: n1cn(c2ncnc(c12)c1c(cc2ccccc2c1)OC(=O)C)Cc1ccccc1
• Title of publication: Purinyl N1-Directed Aromatic C-H Oxidation in 6-Arylpurines and 6-Arylpurine Nucleosides
• Authors of publication: Raghu Ram Chamala; Damon Parrish; Padmanava Pradhan; Mahesh K. Lakshman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7423 - 7435
• a: 8.102 ± 0.002 Å
• b: 10.608 ± 0.003 Å
• c: 12.154 ± 0.003 Å
• α: 84.335 ± 0.005°
• β: 84.569 ± 0.005°
• γ: 70.466 ± 0.005°
• Cell volume: 977.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No