Information card for entry 2015731

Structure parameters

• Common name: 2'-Deoxy-5-propynylcytidine
• Chemical name: 4-amino-1-(2-deoxy-β-D-erythropentofuranosyl)-5-(prop-1- ynyl)pyrimidine-2(1H)-one
• Formula: C12 H15 N3 O4
• Calculated formula: C12 H15 N3 O4
• SMILES: n1(c(=O)nc(N)c(C#CC)c1)[C@H]1C[C@H](O)[C@@H](CO)O1
• Title of publication: 2'-Deoxy-5-propynylcytidine: a nucleoside forming two solid-state conformations
• Authors of publication: Seela, Frank; Budow, Simone; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o54 - o57
• a: 8.3908 ± 0.0007 Å
• b: 9.0698 ± 0.0008 Å
• c: 9.7303 ± 0.001 Å
• α: 64.734 ± 0.005°
• β: 71.721 ± 0.01°
• γ: 88.198 ± 0.011°
• Cell volume: 631.33 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes