Information card for entry 4103576

Structure parameters

• Formula: C13.5 H15 N7 O2.5
• Calculated formula: C13.5 H15 N7 O2.5
• 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: 4.853 ± 0.0003 Å
• b: 9.2338 ± 0.0006 Å
• c: 16.2177 ± 0.0011 Å
• α: 78.939 ± 0.003°
• β: 84.916 ± 0.004°
• γ: 81.822 ± 0.004°
• Cell volume: 704.58 ± 0.08 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: 0.0436
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No