Information card for entry 2212333

Structure parameters

• Chemical name: 7-(1,3-Dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
• Formula: C11 H14 N4 O4
• Calculated formula: C11 H14 N4 O4
• SMILES: O=C1N(C(=O)N(c2ncn(c12)CC1OCCO1)C)C
• Title of publication: 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1<i>H</i>-purine-2,6-dione
• Authors of publication: Bing Tu; Zhan Shu; Xing-Jü Ma; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o726 - o727
• a: 4.9163 ± 0.0015 Å
• b: 20.753 ± 0.006 Å
• c: 11.772 ± 0.004 Å
• α: 90°
• β: 91.063 ± 0.006°
• γ: 90°
• Cell volume: 1200.9 ± 0.6 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: 0.082
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes