Information card for entry 4118528

Structure parameters

• Formula: C9 H14 N6 O3 S
• Calculated formula: C9 H14 N6 O3 S
• SMILES: S1C(N)=N[C@@H]2n3c(N[C@@H]([C@H]12)CO)c(nc3)C(=O)N.O.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: 8.404 ± 0.0009 Å
• b: 13.9418 ± 0.0016 Å
• c: 11.3521 ± 0.0013 Å
• α: 90°
• β: 109.896 ± 0.001°
• γ: 90°
• Cell volume: 1250.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No