Information card for entry 4022286

Structure parameters

• Formula: C10 H14 N2 O3 S2
• Calculated formula: C10 H14 N2 O3 S2
• SMILES: S[C@H]1C[C@@H](O[C@@H]1CS)N1C(=O)NC(=O)C(=C1)C
• Title of publication: Artificial Nucleosides Possessing Metal Binding Sites at the 3'- and 5'-Positions of the Deoxyribose Moieties
• Authors of publication: Jun-ya Chiba; Kentaro Tanaka; Yukinori Ohshiro; Ryosuke Miyake; Shuichi Hiraoka; Motoo Shiro; Mitsuhiko Shionoya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 331 - 338
• a: 5.7703 ± 0.0004 Å
• b: 13.323 ± 0.001 Å
• c: 15.976 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.2 ± 0.2 ų
• Cell temperature: 123.2 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 significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No