Information card for entry 2010792

Structure parameters

• Chemical name: Ethyl 3-(2'-deoxyuridin-5-yl)-3-hydroxy-2-iodopropanoate
• Formula: C14 H19 I N2 O8
• Calculated formula: C14 H19 I N2 O8
• SMILES: I[C@@H]([C@@H](O)C1C(=O)NC(=O)N(C=1)[C@H]1O[C@@H](CO)[C@@H](C1)O)C(=O)OCC
• Title of publication: Ethyl 3-(2'-deoxyuridin-5-yl)-3-hydroxy-2-iodopropanoate, a nucleoside analogue
• Authors of publication: Mazumdar, G.; De, M.; Mukhopadhyay, A.; Mazumdar, S. K.; Mazumder, N.; Das, A. K.; Knaus, Edward E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 494 - 495
• a: 6.748 ± 0.003 Å
• b: 10.466 ± 0.004 Å
• c: 12.555 ± 0.004 Å
• α: 90°
• β: 92.36 ± 0.03°
• γ: 90°
• Cell volume: 885.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.071
• Goodness-of-fit parameter for all reflections: 0.928
• Goodness-of-fit parameter for significantly intense reflections: 0.925
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes