Information card for entry 4103570

Structure parameters

• Formula: C10 H14 N6 O3
• Calculated formula: C10 H14 N6 O3
• 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: 4.576 ± 0.002 Å
• b: 13.064 ± 0.006 Å
• c: 20.128 ± 0.009 Å
• α: 90°
• β: 90.429 ± 0.007°
• γ: 90°
• Cell volume: 1203.2 ± 0.9 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: 0.0913
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No