Information card for entry 7150571

Structure parameters

• Formula: C16.8 H19.2 N4 O4.8
• Calculated formula: C16.8 H19.2 N4 O4.8
• Title of publication: Diversity oriented syntheses of fused pyrimidines designed as potential antifolates
• Authors of publication: Gibson, Colin L.; Huggan, Judith K.; Kennedy, Alan; Kiefer, Lionel; Lee, Jeong Hwan; Suckling, Colin J.; Clements, Carol; Harvey, Alan L.; Hunter, William N.; Tulloch, Lindsay B.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1829 - 1842
• a: 7.1471 ± 0.0003 Å
• b: 10.1809 ± 0.0004 Å
• c: 12.3149 ± 0.0005 Å
• α: 81.282 ± 0.003°
• β: 77.534 ± 0.002°
• γ: 81.436 ± 0.003°
• Cell volume: 858.56 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No