Information card for entry 4022288

Structure parameters

• Formula: C20 H21 N3 O5 S
• Calculated formula: C20 H21 N3 O5 S
• SMILES: S([C@@H]1[C@H](O[C@@H](N2C(=O)NC(=O)C(=C2)C)C1)CN1C(=O)c2ccccc2C1=O)CC
• 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: 5.632 ± 0.006 Å
• b: 9 ± 0.01 Å
• c: 36.57 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1854 ± 3 ų
• Cell temperature: 103.2 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: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No