Information card for entry 2235964

Structure parameters

• Chemical name: 6-Amino-1,3-dimethyl-5-[(<i>E</i>)-2- (methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione– 1,3,7,9-tetramethylpyrimido[5,4-<i>g</i>]pteridine-2,4,6,8-tetrone (1/1)
• Formula: C26 H28 N10 O6 S
• Calculated formula: C26 H28 N10 O6 S
• SMILES: S(c1c(/C=N/C2C(=O)N(C(=O)N(C)C=2N)C)cccc1)C.c12N(C)C(=O)N(C(=O)c2nc2C(=O)N(C(=O)N(C)c2n1)C)C
• Title of publication: 6-Amino-1,3-dimethyl-5-[(<i>E</i>)-2-(methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione–1,3,7,9-tetramethylpyrimido[5,4-<i>g</i>]pteridine-2,4,6,8-tetrone (1/1)
• Authors of publication: Booysen, Irvin N.; Ismail, Muhammed B.; Akerman, Matthew P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2334 - o2335
• a: 6.8501 ± 0.0009 Å
• b: 25.594 ± 0.004 Å
• c: 15.284 ± 0.002 Å
• α: 90°
• β: 99.315 ± 0.005°
• γ: 90°
• Cell volume: 2644.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes