Information card for entry 2021408

Structure parameters

• Chemical name: 2-Aminoimidazo[1,2-<i>a</i>][1,3,5]triazin-4(3<i>H</i>)-one monohydrate
• Formula: C5 H7 N5 O2
• Calculated formula: C5 H7 N5 O2
• Title of publication: The surprising pairing of 2-aminoimidazo[1,2-<i>a</i>][1,3,5]triazin-4-one, a component of an expanded DNA alphabet
• Authors of publication: Laos, Roberto; Lampropoulos, Christos; Benner, Steven A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 22 - 28
• a: 16.357 ± 0.013 Å
• b: 3.712 ± 0.003 Å
• c: 22.723 ± 0.019 Å
• α: 90°
• β: 101.72 ± 0.03°
• γ: 90°
• Cell volume: 1350.9 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes