Information card for entry 2219358

Structure parameters

• Chemical name: 7-(Benzylsulfanyl)-5-(2-methoxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-\ <i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C22 H22 N4 O3 S
• Calculated formula: C22 H22 N4 O3 S
• SMILES: S(Cc1ccccc1)C1=NC2N(C)C(=O)N(C)C(=O)C=2C(N1)c1ccccc1OC
• Title of publication: 7-(Benzylsulfanyl)-5-(2-methoxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-<i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Bazgir, Ayoob; Faraji, Fereshteh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1666
• a: 10.9216 ± 0.0009 Å
• b: 8.8528 ± 0.0005 Å
• c: 20.7263 ± 0.0015 Å
• α: 90°
• β: 90.638 ± 0.006°
• γ: 90°
• Cell volume: 2003.8 ± 0.2 ų
• Cell temperature: 294 ± 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 significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes