Information card for entry 2017609

Structure parameters

• Chemical name: 2-amino-8-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)imidazo[1,2-<i>a</i>]- 1,3,5-triazin-4(8<i>H</i>)-one monohydrate
• Formula: C10 H14 F N5 O5
• Calculated formula: C10 H14 F N5 O5
• SMILES: n1c(N)nc2n(c1=O)ccn2[C@H]1[C@@H](F)[C@H](O)[C@@H](CO)O1.O
• Title of publication: 2-Amino-8-(2-deoxy-2-fluoro-β-<small>D</small>-arabinofuranosyl)imidazo[1,2-<i>a</i>][1,3,5]triazin-4(8<i>H</i>)-one monohydrate, a 2'-deoxyguanosine analogue with an altered Watson–Crick recognition site
• Authors of publication: Jiang, Dawei; Budow, Simone; Glaçon, Virginie; Eickmeier, Henning; Reuter, Hans; He, Yang; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o194 - o197
• a: 7.3752 ± 0.0006 Å
• b: 6.3516 ± 0.0004 Å
• c: 13.8654 ± 0.0011 Å
• α: 90°
• β: 103.648 ± 0.004°
• γ: 90°
• Cell volume: 631.18 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes