Information card for entry 4103568

Structure parameters

• Formula: C8 H12 N6 O3
• Calculated formula: C8 H12 N6 O3
• SMILES: O1C(=N[C@@H]2n3c(NC[C@H]12)c(nc3)C(=O)N)N.O.O1C(=N[C@H]2n3c(NC[C@@H]12)c(nc3)C(=O)N)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: 4.6631 ± 0.0003 Å
• b: 9.9982 ± 0.0006 Å
• c: 12.2965 ± 0.0007 Å
• α: 70.93 ± 0.004°
• β: 81.342 ± 0.003°
• γ: 77.812 ± 0.004°
• Cell volume: 527.55 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No