Information card for entry 4028173

Structure parameters

• Formula: C13 H20 N2 O6
• Calculated formula: C13 H20 N2 O6
• SMILES: C1(=O)C=C(C(C)(C)C)N(C(=O)N1)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O
• Title of publication: Synthesis of 6-Alkyluridines from 6-Cyanouridine via Zinc(II) Chloride-Catalyzed Nucleophilic Substitution with Alkyl Grignard Reagents
• Authors of publication: Yu-Chiao Shih; Ya-Ying Yang; Chun-Chi Lin; Tun-Cheng Chien
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4027 - 4036
• a: 8.0425 ± 0.0012 Å
• b: 11.1181 ± 0.0018 Å
• c: 16.194 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1448 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No