Information card for entry 2214128

Structure parameters

• Chemical name: Ethyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl)acetate
• Formula: C11 H14 N4 O4
• Calculated formula: C11 H14 N4 O4
• SMILES: O=C1N(C(=O)N(c2ncn(c12)CC(=O)OCC)C)C
• Title of publication: Ethyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl)acetate
• Authors of publication: Zhen-Hua Li; Wei-Ke Su
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3118 - o3119
• a: 8.502 ± 0.005 Å
• b: 20.702 ± 0.012 Å
• c: 7.399 ± 0.004 Å
• α: 90°
• β: 107.492 ± 0.012°
• γ: 90°
• Cell volume: 1242.1 ± 1.2 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: 0.1118
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes