Information card for entry 2003478

Structure parameters

• Chemical name: 1,3,5,7-tetramethyl-2,4,6,8(1H,3H,5H,7H)-pyrimido[4,5-g]pteridinetetrone
• Formula: C12 H12 N6 O4
• Calculated formula: C12 H12 N6 O4
• SMILES: CN1c2nc3c(nc2C(=O)N(C1=O)C)N(C)C(=O)N(C3=O)C
• Title of publication: Oxidation of 5,6-Diamino-1,3-dimethyluracil by Metal Ions: Structure of 1,3,6,8-Tetramethyl-2,4,7,9(1<i>H</i>,3<i>H</i>,6<i>H</i>,8<i>H</i>)-pyrimido[4,5-<i>g</i>]pteridinetetrone
• Authors of publication: Romerosa, A.; Colacio, E.; Suárez-Varela, J.; Avila-Rosón, J. C.; Hidalgo, M. A.; Romero-Garzón, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 1005 - 1007
• a: 15.75 ± 0.003 Å
• b: 6.112 ± 0.002 Å
• c: 13.704 ± 0.003 Å
• α: 90°
• β: 105.98 ± 0.03°
• γ: 90°
• Cell volume: 1268.2 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2251
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.169
• Weighted residual factors for significantly intense reflections: 0.0526
• Goodness-of-fit parameter for significantly intense reflections: 2.3091
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No