Information card for entry 4023867

Structure parameters

• Chemical name: N,N,8,9-tetrakis(4-methoxyphenyl)-9H-purin-6-amine
• Formula: C33 H29 N5 O4
• Calculated formula: C33 H29 N5 O4
• SMILES: O(c1ccc(N(c2ncnc3n(c(nc23)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Synthesis of 6,8,9-Tri- and 2,6,8,9-Tetrasubstituted Purines by a Combination of the Suzuki Cross-coupling, N-Arylation, and Direct C-H Arylation Reactions
• Authors of publication: Igor Čerňa; Radek Pohl; Blanka Klepetářová; Michal Hocek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9048 - 9054
• a: 9.892 ± 0.0008 Å
• b: 10.9199 ± 0.0007 Å
• c: 15.2855 ± 0.0009 Å
• α: 97.982 ± 0.005°
• β: 101.901 ± 0.006°
• γ: 112.999 ± 0.007°
• Cell volume: 1442.4 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0534
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0621
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No