Information card for entry 1506289

Structure parameters

• Chemical name: 8,8'-bis(9-benzyl-6-phenylpurine)
• Formula: C36 H26 N8
• Calculated formula: C36 H26 N8
• SMILES: n1cnc2n(c(nc2c1c1ccccc1)c1nc2c(ncnc2c2ccccc2)n1Cc1ccccc1)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: 5.646 ± 0.001 Å
• b: 8.78 ± 0.002 Å
• c: 14.507 ± 0.002 Å
• α: 104.262 ± 0.018°
• β: 91.69 ± 0.02°
• γ: 96.25 ± 0.02°
• Cell volume: 691.6 ± 0.2 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: 0.0435
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No