Information card for entry 2216299

Structure parameters

• Chemical name: 2-(6-Amino-7<i>H</i>-purin-7-yl)-1-phenylethanone
• Formula: C13 H11 N5 O
• Calculated formula: C13 H11 N5 O
• SMILES: n1(c2c(ncnc2nc1)N)CC(=O)c1ccccc1
• Title of publication: 2-(6-Amino-7<i>H</i>-purin-7-yl)-1-phenylethanone
• Authors of publication: Buehler, Stefanie; Schollmeyer, Dieter; Hauser, Dominik; Laufer, Stefan; Peifer, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4646 - o4647
• a: 5.2098 ± 0.0009 Å
• b: 17.738 ± 0.003 Å
• c: 13.046 ± 0.003 Å
• α: 90°
• β: 97.998 ± 0.019°
• γ: 90°
• Cell volume: 1193.9 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes