Information card for entry 1506290

Structure parameters

• Chemical name: 9-Benzyl-6-phenyl-8-(4-methylphenyl)purine
• Formula: C25 H20 N4
• Calculated formula: C25 H20 N4
• SMILES: n1cnc2n(c(nc2c1c1ccccc1)c1ccc(cc1)C)Cc1ccccc1
• Title of publication: Direct C-H arylation of purines: development of methodology and its use in regioselective synthesis of 2,6,8-trisubstituted purines.
• Authors of publication: Cerna, Igor; Pohl, Radek; Klepetarová, Blanka; Hocek, Michal
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5389 - 5392
• a: 10.1257 ± 0.0008 Å
• b: 10.4037 ± 0.0008 Å
• c: 11.2572 ± 0.0009 Å
• α: 101.247 ± 0.007°
• β: 114.349 ± 0.008°
• γ: 106.926 ± 0.007°
• Cell volume: 963.7 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1423
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No