Information card for entry 2216996

Structure parameters

• Chemical name: 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6(1H,3H)-dione trichloroacetic acid solvate
• Formula: C13 H15 Cl3 N4 O6
• Calculated formula: C13 H15 Cl3 N4 O6
• SMILES: ClC(Cl)(Cl)C(=O)O.O=C1N(C(=O)N(c2ncn(c12)CC1OCCO1)C)C
• Title of publication: 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6(1<i>H</i>,3<i>H</i>)-dione trichloroacetic acid solvate
• Authors of publication: Xiang-Xiang Wu; Zhan Shu; Lin-Lin Ma; Zhe-Wu Ding; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o347 - o347
• a: 5.656 ± 0.003 Å
• b: 10.825 ± 0.005 Å
• c: 14.962 ± 0.007 Å
• α: 93.217 ± 0.009°
• β: 91.09 ± 0.008°
• γ: 101.725 ± 0.009°
• Cell volume: 895.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes