Information card for entry 4118527

Structure parameters

• Formula: C9 H13 N6 O2.5 S
• Calculated formula: C9 H13 N6 O2.5 S
• SMILES: S1C(N)=N[C@@H]2n3c(N[C@H]([C@H]12)CO)c(nc3)C(=O)N.O
• Title of publication: Multicomponent Assembly of Proposed DNA Precursors in Water
• Authors of publication: Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Journal issue: 33
• Pages of publication: 13889 - 13895
• a: 8.0766 ± 0.0006 Å
• b: 8.8227 ± 0.0007 Å
• c: 32.654 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2326.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.03
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No