Information card for entry 2231687

Structure parameters

• Chemical name: 8-(2-Hydroxyphenyl)-1,3-dimethyl-1<i>H</i>-purine-2,6(3<i>H</i>,7<i>H</i>)-dione
• Formula: C13 H12 N4 O3
• Calculated formula: C13 H12 N4 O3
• SMILES: O=C1N(C(=O)N(c2nc([nH]c12)c1ccccc1O)C)C
• Title of publication: 8-(2-Hydroxyphenyl)-1,3-dimethyl-1<i>H</i>-purine-2,6(3<i>H</i>,7<i>H</i>)-dione
• Authors of publication: Booysen, Irvin; Hlela, Thulani; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2347
• a: 8.6418 ± 0.0005 Å
• b: 5.9415 ± 0.0003 Å
• c: 23.4475 ± 0.001 Å
• α: 90°
• β: 91.275 ± 0.002°
• γ: 90°
• Cell volume: 1203.62 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1034
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes