Information card for entry 2241768

Structure parameters

• Chemical name: 6,7-Dihydroxy-6,7-dihydro-3<i>H</i>-imidazo[1,2-<i>a</i>]\ purin-9(5<i>H</i>)-one
• Formula: C7 H7 N5 O3
• Calculated formula: C7 H7 N5 O3
• SMILES: O=c1n2c(nc3[nH]cnc13)N[C@H](O)[C@H]2O.O=c1n2c(nc3[nH]cnc13)N[C@@H](O)[C@@H]2O
• Title of publication: Crystal structure of 6,7-dihydroxy-6,7-dihydro-3<i>H</i>-imidazo[1,2-<i>a</i>]purin-9(5<i>H</i>)-one
• Authors of publication: Guo, Wei; Li, Cheng-Xun; Lv, Jie; Wang, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1147 - 1149
• a: 6.8925 ± 0.0004 Å
• b: 7.6352 ± 0.0004 Å
• c: 8.0605 ± 0.0006 Å
• α: 95.063 ± 0.005°
• β: 105.135 ± 0.006°
• γ: 107.647 ± 0.005°
• Cell volume: 383.69 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes