Information card for entry 2018630

Structure parameters

• Common name: 5-Ethynyl-2'-deoxycytidine
• Chemical name: 4-Amino-1-(2-deoxy-β-<i>D</i>-<i>erythro</i>-pentofuranosyl)-5- ethynylpyrimidin-2(1<i>H</i>)-one
• Formula: C11 H13 N3 O4
• Calculated formula: C11 H13 N3 O4
• SMILES: n1(c(=O)nc(N)c(C#C)c1)[C@H]1C[C@H](O)[C@@H](CO)O1
• Title of publication: 5-Ethynyl-2'-deoxycytidine: a DNA building block with a `clickable' side chain
• Authors of publication: Seela, Frank; Mei, Hui; Xiong, Hai; Budow, Simone; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o395 - o398
• a: 7.8754 ± 0.0006 Å
• b: 8.1504 ± 0.0006 Å
• c: 10.0893 ± 0.0007 Å
• α: 108.637 ± 0.003°
• β: 96.327 ± 0.003°
• γ: 104.562 ± 0.003°
• Cell volume: 580.98 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes