Information card for entry 7204260

Structure parameters

• Chemical name: 3,8-dimethyl-2,7-dioxo-3H,8H-pyrimido[6',5':4,5]tieno[2,3-d]pyrimidine hydrate
• Formula: C20 H27.5 N8 O9.75 S2
• Calculated formula: C20 H19 N8 O9.75 S2
• Title of publication: Photochemical transformations of 5-halogeno-4-thiouridines
• Authors of publication: Grażyna Wenska; Katarzyna Taras-Goślińska; Katarzyna Lamparska-Kupsik; Bohdan Skalski; Maria Gdaniec; Zofia Gdaniec
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 53 - 57
• a: 28.33 ± 0.001 Å
• b: 12.851 ± 0.001 Å
• c: 19.354 ± 0.001 Å
• α: 90°
• β: 131.75 ± 0.01°
• γ: 90°
• Cell volume: 5256.9 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No