Information card for entry 2018463

Structure parameters

• Chemical name: 4-amino-1-(2-deoxy-β-D-<i>erythro</i>- pentofuranosyl)-5-[6-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)hex-1- ynyl]pyrimidin-2(1<i>H</i>)-one
• Formula: C24 H28 N6 O4
• Calculated formula: C24 H28 N6 O4
• SMILES: n1(c(=O)nc(N)c(c1)C#CCCCCc1nnn(c1)Cc1ccccc1)[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: A 2'-deoxycytidine long-linker click adduct forming two conformers in the asymmetric unit
• Authors of publication: Seela, Frank; Xiong, Hai; Budow, Simone; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o174 - o178
• a: 12.525 ± 0.006 Å
• b: 15.051 ± 0.007 Å
• c: 12.719 ± 0.006 Å
• α: 90°
• β: 106.241 ± 0.01°
• γ: 90°
• Cell volume: 2302 ± 1.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes