Information card for entry 2018073

Structure parameters

• Chemical name: 5-amino-8-(2,3,5-tri-<i>O</i>-benzoyl-β-D-ribofuranosyl)pyrimido[4,5- <i>d</i>]pyrimidine-2,4(3<i>H</i>,8<i>H</i>)-dione methanol monosolvate
• Formula: C33 H29 N5 O10
• Calculated formula: C33 H29 N5 O10
• SMILES: O=C(O[C@H]1[C@@H](O[C@@H]([C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)n1cnc(N)c2C(=O)NC(=O)N=c12)c1ccccc1.OC
• Title of publication: A novel Janus-type AT nucleoside with benzoyl protecting groups forming a pleated-sheet structure
• Authors of publication: Pan, Mei-Ying; Wu, Xiao-Hua; Luo, Dai-Bing; Huang, Wen; He, Yang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o175 - o178
• a: 8.2526 ± 0.0003 Å
• b: 11.9486 ± 0.0004 Å
• c: 32.1865 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3173.81 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes