Information card for entry 2015293

Structure parameters

• Chemical name: 2'-Deoxy-7-propynyl-7-deazaadenosine
• Formula: C14 H16 N4 O3
• Calculated formula: C14 H16 N4 O3
• SMILES: n1cnc2c(c1N)c(C#CC)cn2[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 2'-Deoxy-7-propynyl-7-deazaadenosine: a DNA duplex-stabilizing nucleoside
• Authors of publication: Seela, Frank; Shaikh, Khalil I.; Budow, Simone; Eickmeier, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o246 - o248
• a: 6.5812 ± 0.0011 Å
• b: 10.5084 ± 0.0013 Å
• c: 19.216 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1328.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes