Information card for entry 4106122

Structure parameters

• Formula: C12 H17 N5 O6
• Calculated formula: C12 H17 N5 O6
• SMILES: c1(N)nc2c(cn1)C(=O)NC(=O)N2[C@@H]1C[C@@H]([C@@H](CO)O1)O.CO
• Title of publication: Bifacial Nucleoside as a Surrogate for Both T and A in Duplex DNA
• Authors of publication: Dongwon Shin; Yitzhak Tor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6926 - 6929
• a: 6.6817 ± 0.0005 Å
• b: 14.4877 ± 0.0009 Å
• c: 14.9056 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1442.9 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No