Information card for entry 2016275

Structure parameters

• Common name: 6-amino-5-formyl-1,3-dimethyluracil monohydrate
• Chemical name: 6-amino-5-formyl-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione monohydrate
• Formula: C7 H11 N3 O4
• Calculated formula: C7 H11 N3 O4
• SMILES: O=C1N(C(N)=C(C(=O)N1C)C=O)C.O
• Title of publication: Redetermination of 6-amino-5-formyl-1,3-dimethyluracil monohydrate at 120K: a polarized molecular structure and two interwoven hydrogen-bonded frameworks
• Authors of publication: de la Torre, José M.; Nogueras, Manuel; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o638 - o640
• a: 15.5815 ± 0.0004 Å
• b: 7.4458 ± 0.0004 Å
• c: 16.8575 ± 0.0008 Å
• α: 90°
• β: 116.408 ± 0.004°
• γ: 90°
• Cell volume: 1751.67 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes