Information card for entry 7204144

Structure parameters

• Formula: C16 H19 N7 O
• Calculated formula: C16 H19 N7 O
• SMILES: OCCNc1nc2c(NC)ncnc2c(n1)NCc1ccccc1
• Title of publication: Controlled stepwise conversion of 2,4,6,8-tetrachloropyrimido[5,4-d]pyrimidine into 2,4,6,8-tetrasubstituted pyrimido[5,4-d]pyrimidines
• Authors of publication: Julian S. Northen; F. Thomas Boyle; William Clegg; Nicola J. Curtin; Andrew J. Edwards; Roger J. Griffin; Bernard T. Golding
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 108 - 115
• a: 38.754 ± 0.008 Å
• b: 7.958 ± 0.0016 Å
• c: 20.954 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6462 ± 2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No