Information card for entry 2010532

Structure parameters

• Chemical name: 5-Ethyl-4'-thio-2'-deoxyuridine sulfoxide monohydrate
• Formula: C11 H18 N2 O6 S
• Calculated formula: C11 H18 N2 O6 S
• SMILES: S1(=O)[C@@H](N2C(=O)NC(=O)C(=C2)CC)C[C@H](O)[C@H]1CO.O
• Title of publication: 5-Ethyl-2'-deoxy-4'-thiouridine (<i>R</i>)-<i>S</i>-oxide monohydrate
• Authors of publication: Sun, Ming; Macculloch, Alasdair C.; Hamor, Thomas A.; Walker, Richard T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 116 - 117
• a: 9.343 ± 0.004 Å
• b: 21.922 ± 0.008 Å
• c: 6.447 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes