Information card for entry 4103567

Structure parameters

• Formula: C9 H12 N6 O3
• Calculated formula: C9 H12 N6 O3
• SMILES: O1C(=N[C@H]2n3c(N[C@@H]([C@@H]12)CO)c(nc3)C(=O)N)N.O1C(=N[C@@H]2n3c(N[C@H]([C@H]12)CO)c(nc3)C(=O)N)N
• 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: 10.1403 ± 0.001 Å
• b: 7.1864 ± 0.0007 Å
• c: 13.9617 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1017.42 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No