Information card for entry 7204065

Structure parameters

• Chemical name: 4-(p-anisidino)-8-tosylimino pyrimido[5,4-d]pyrimidina-2-one
• Formula: C22 H24 N6 O7 S
• Calculated formula: C22 H24 N6 O7 S
• SMILES: S(=O)(=O)(N=c1[nH]cnc2c(nc(=O)[nH]c12)Nc1ccc(OC)cc1)c1ccc(cc1)C.O=C(O)C.O
• Title of publication: A new and efficient approach to the synthesis of 6-amidino-2-oxopurines
• Authors of publication: Booth, Brian L.; Cabral, Isabel M.; Dias, Alice M.; Freitas, A. Paula; Matos Beja, Ana M.; Proença, M. Fernanda; Silva, Manuela Ramos
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 1241
• a: 5.063 ± 0.004 Å
• b: 29.246 ± 0.006 Å
• c: 16.325 ± 0.002 Å
• α: 90°
• β: 95.98 ± 0.03°
• γ: 90°
• Cell volume: 2404 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1246
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No