Information card for entry 2015861

Structure parameters

• Common name: N^3^-anisoyl-6-aza-2'-deoxyuridine
• Chemical name: 2-(2-deoxy-β-D-erythro-pentofuranosyl)-N^4^-(2-methoxybenzoyl)-1,2,4- triazin-3,5(2H,4H)-dione
• Formula: C16 H17 N3 O7
• Calculated formula: C16 H17 N3 O7
• SMILES: c1(ccccc1OC)C(=O)N1C(=O)N(N=CC1=O)[C@H]1C[C@H](O)[C@@H](CO)O1
• Title of publication: 6-Aza-2'-deoxyuridine and <i>N</i>^3^-anisoyl-6-aza-2'-deoxyuridine
• Authors of publication: Seela, Frank; Chittepu, Padmaja; He, Yang; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o173 - o176
• a: 7.452 ± 0.003 Å
• b: 9.117 ± 0.001 Å
• c: 24.78 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1683.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes