Information card for entry 4121806

Structure parameters

• Formula: C10 H16 N6 O4 S
• Calculated formula: C10 H16 N6 O4 S
• SMILES: S1C(N)=N[C@@H]2n3c(N[C@@H]([C@H]12)[C@@H](O)CO)c(nc3)C(=O)N.O.S1C(N)=N[C@H]2n3c(N[C@H]([C@@H]12)[C@H](O)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: 8.7 ± 0.0003 Å
• b: 20.0767 ± 0.0008 Å
• c: 23.68 ± 0.001 Å
• α: 97.662 ± 0.002°
• β: 91.72 ± 0.002°
• γ: 90.016 ± 0.002°
• Cell volume: 4097.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4118530
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No