Information card for entry 2237846

Structure parameters

• Chemical name: 5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3-dimethyl-1<i>H</i>-chromeno[2,3-<i>d</i>]pyrimidine-2,4(3<i>H</i>,5<i>H</i>)-dione 3.5-hydrate
• Formula: C19 H26 N5 O8.5
• Calculated formula: C19 H26 N5 O8.5
• SMILES: O=C1N(C(=O)C2=C(Oc3c(C2C2=C(N(C(=O)N(C2=O)C)C)N)cccc3)N1C)C.O.O.O.O
• Title of publication: 5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3-dimethyl-1<i>H</i>-chromeno[2,3-<i>d</i>]pyrimidine-2,4(3<i>H</i>,5<i>H</i>)-dione 3.5-hydrate
• Authors of publication: Roy, Subhadip; Das, Subrata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o974 - o975
• a: 29.993 ± 0.004 Å
• b: 7.9105 ± 0.0006 Å
• c: 21.458 ± 0.003 Å
• α: 90°
• β: 119.86 ± 0.016°
• γ: 90°
• Cell volume: 4415.2 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1123
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes