Information card for entry 7151643

Structure parameters

• Common name: 4-(2, 3-O-isopropylidene-A-D-ribofuransoyl)amino-5-cyano-6- chloropyrimidine
• Chemical name: 4-(2, 3-O-isopropylidene-Â-D-ribofuransoyl)amino-5-cyano-6-chloropyrimidine
• Formula: C13 H15 Cl N4 O4
• Calculated formula: C13 H15 Cl N4 O4
• SMILES: Clc1ncnc(N[C@@H]2O[C@@H]([C@H]3OC(O[C@@H]23)(C)C)CO)c1C#N
• Title of publication: Synthesis of Janus type nucleoside analogues and their preliminary bioactivity.
• Authors of publication: Yang, Hao-Zhe; Pan, Mei-Ying; Jiang, Da-Wei; He, Yang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1516 - 1522
• a: 10.019 ± 0.002 Å
• b: 6.5258 ± 0.0013 Å
• c: 22.94 ± 0.005 Å
• α: 90°
• β: 101.39 ± 0.03°
• γ: 90°
• Cell volume: 1470.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No