Information card for entry 4028172

Structure parameters

• Formula: C8 H9 N3 O
• Calculated formula: C8 H9 N3 O
• SMILES: C(#N)C1=CC(=C)N(C(=O)N1C)C
• 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: 6.7751 ± 0.0013 Å
• b: 7.1451 ± 0.0013 Å
• c: 8.7889 ± 0.0016 Å
• α: 76.749 ± 0.002°
• β: 76.821 ± 0.002°
• γ: 83.472 ± 0.003°
• Cell volume: 402.38 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.3069
• Weighted residual factors for all reflections included in the refinement: 0.3292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No