Information card for entry 2020465

Structure parameters

• Chemical name: 5-(Hydroxymethyl)uracil
• Formula: C5 H6 N2 O3
• Calculated formula: C5 H6 N2 O3
• SMILES: N1C(=O)NC(=O)C(CO)=C1
• Title of publication: Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues
• Authors of publication: Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 379 - 388
• a: 4.874 ± 0.003 Å
• b: 7.663 ± 0.002 Å
• c: 8.325 ± 0.003 Å
• α: 66.97 ± 0.02°
• β: 88.09 ± 0.02°
• γ: 87.07 ± 0.02°
• Cell volume: 285.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes