Information card for entry 4023866

Structure parameters

• Chemical name: 9-(4-methoxyphenyl)-8-(3,4,5-trimethoxyphenyl)-9H-purin-6-amine
• Formula: C22 H22 Cl3 N5 O4
• Calculated formula: C22 H22 Cl3 N5 O4
• SMILES: ClC(Cl)Cl.O(c1cc(c2nc3c(ncnc3N)n2c2ccc(OC)cc2)cc(OC)c1OC)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: 10.1515 ± 0.0012 Å
• b: 13.1309 ± 0.0011 Å
• c: 18.557 ± 0.0017 Å
• α: 90°
• β: 91.195 ± 0.009°
• γ: 90°
• Cell volume: 2473.1 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1339
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No