Information card for entry 4023597

Structure parameters

• Formula: C11 H15 N O4 S
• Calculated formula: C11 H15 N O4 S
• SMILES: S=c1ccn([C@@H]2O[C@@H]([C@@H](O)C2)CO)c(c1O)C
• Title of publication: Soft Metal-Mediated Base Pairing with Novel Synthetic Nucleosides Possessing an O,S-Donor Ligand
• Authors of publication: Yusuke Takezawa; Kentaro Tanaka; Maiko Yori; Shohei Tashiro; Motoo Shiro; Mitsuhiko Shionoya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6092 - 6098
• a: 6.8947 ± 0.0008 Å
• b: 10.767 ± 0.001 Å
• c: 15.24 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1131.4 ± 0.3 ų
• Cell temperature: 93.2 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: 0.0269
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No