Information card for entry 2204181

Structure parameters

• Chemical name: ethyl (3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydropurin-1-yl)acetate
• Formula: C11 H14 N4 O4
• Calculated formula: C11 H14 N4 O4
• SMILES: O(CC)C(=O)CN1C(=O)c2n(C)cnc2N(C1=O)C
• Title of publication: Ethyl (3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydropurin-1-yl)acetate
• Authors of publication: Jin-Chang Ding; Wen Feng; Hua-Yue Wu; Zi-Kai Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1518 - o1519
• a: 8.0564 ± 0.0003 Å
• b: 20.5089 ± 0.0009 Å
• c: 7.8112 ± 0.0003 Å
• α: 90°
• β: 106.833 ± 0.002°
• γ: 90°
• Cell volume: 1235.33 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes