Information card for entry 7109680

Structure parameters

• Formula: C11 H14 N2 O4 S2
• Calculated formula: C11 H14 N2 O4 S2
• SMILES: S1SC[C@H]2OC(O[C@H]2[C@@H]1N1C(=O)NC(=O)C=C1)(C)C.S1SC[C@@H]2OC(O[C@@H]2[C@H]1N1C(=O)NC(=O)C=C1)(C)C
• Title of publication: Synthesis of a novel 1,2-dithianenucleoside via Pummerer-like reaction, followed by Vorbruggen glycosylation between a 1,2-dithiane derivative and uracil
• Authors of publication: Tadashi Miyazawa; Kouhei Umezaki; Noriko Tarashima; Kazuhiro Furukawa; Takashi Ooi; Noriaki Minakawa
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7851
• a: 11.8631 ± 0.0004 Å
• b: 18.8439 ± 0.0006 Å
• c: 12.3763 ± 0.0004 Å
• α: 90°
• β: 91.9959 ± 0.0009°
• γ: 90°
• Cell volume: 2765.01 ± 0.16 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No