Information card for entry 4105800

Structure parameters

• Formula: C10 H13 Cl N6 O3
• Calculated formula: C10 H13 Cl N6 O3
• SMILES: [Cl-].O1[C@@H]2NC(O[C@@H]2[C@H](Nc2nc[nH]c2C#N)[C@H]1CO)=[NH2+]
• Title of publication: Chemoselective Multicomponent One-Pot Assembly of Purine Precursors in Water
• Authors of publication: Powner, Matthew W.; Sutherland, John D.; Szostak, Jack W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 11
• Pages of publication: 4149 - 4150
• a: 7.0578 ± 0.0002 Å
• b: 7.96 ± 0.0002 Å
• c: 12.8899 ± 0.0003 Å
• α: 72.221 ± 0.001°
• β: 77.298 ± 0.001°
• γ: 65.396 ± 0.001°
• Cell volume: 623.35 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No