Information card for entry 2005513

Structure parameters

• Chemical name: α-5-Adamantyl-4'-thio-2'-deoxyuridine methanol solvate
• Formula: C20 H30 N2 O5 S
• Calculated formula: C20 H30 N2 O5 S
• SMILES: S1[C@H](N2C(=O)NC(=O)C(=C2)C23CC4CC(C2)CC(C3)C4)C[C@H](O)[C@H]1CO.OC
• Title of publication: α-5-Adamantyl-4'-thio-2'-deoxyuridine Methanol Solvate
• Authors of publication: Sun, M.; Basnak, I.; Hamor, T. A.; Walker, R. T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2556 - 2558
• a: 10.552 ± 0.001 Å
• b: 24.993 ± 0.0018 Å
• c: 7.97 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2101.9 ± 0.4 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: 0.038
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.1049
• Weighted residual factors for significantly intense reflections: 0.0954
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 0.963
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No