Information card for entry 4105799

Structure parameters

• Formula: C10 H12 N6 O3
• Calculated formula: C10 H12 N6 O3
• SMILES: O1C(=N[C@H]2n3c(N[C@@H]([C@@H]12)[C@H](O)CO)c(nc3)C#N)N.O1C(=N[C@@H]2n3c(N[C@H]([C@H]12)[C@@H](O)CO)c(nc3)C#N)N
• Title of publication: Chemoselective Multicomponent One-Pot Assembly of Purine Precursors in Water
• Authors of publication: Powner, Matthew W.; Sutherland, John D.; Szostak, Jack W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 11
• Pages of publication: 4149 - 4150
• a: 9.9777 ± 0.001 Å
• b: 20.156 ± 0.002 Å
• c: 11.0109 ± 0.0011 Å
• α: 90°
• β: 92.311 ± 0.002°
• γ: 90°
• Cell volume: 2212.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No