Information card for entry 2215471

Structure parameters

• Chemical name: 2-(6-Methoxy-7H-purine-7-yl)-1-phenylethanone
• Formula: C14 H14 N4 O3
• Calculated formula: C14 H14 N4 O3
• SMILES: n1(c2c(ncnc2nc1)OC)CC(=O)c1ccccc1.O
• Title of publication: 2-(6-Methoxy-7<i>H</i>-purin-7-yl)-1-phenylethanone monohydrate
• 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: 10
• Pages of publication: o4154 - o4155
• a: 12.2729 ± 0.0006 Å
• b: 8.283 ± 0.0007 Å
• c: 14.3335 ± 0.001 Å
• α: 90°
• β: 112.851 ± 0.003°
• γ: 90°
• Cell volume: 1342.74 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes