Information card for entry 4103572

Structure parameters

• Formula: C10 H14 N6 O4
• Calculated formula: C10 H14 N6 O4
• SMILES: O1C(N)=N[C@H]2n3c(N[C@H]([C@@H]12)[C@@H](O)CO)c(nc3)C#N.O.O1C(N)=N[C@@H]2n3c(N[C@@H]([C@H]12)[C@H](O)CO)c(nc3)C#N.O
• Title of publication: Chemoselective Multicomponent One-Pot Assembly of Purine Precursors in Water
• Authors of publication: Matthew W. Powner; John D. Sutherland; Jack W. Szostak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16677 - 16688
• a: 4.4783 ± 0.0015 Å
• b: 18.704 ± 0.006 Å
• c: 14.171 ± 0.005 Å
• α: 90°
• β: 98.611 ± 0.006°
• γ: 90°
• Cell volume: 1173.6 ± 0.7 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: 0.0972
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No