Information card for entry 4120554

Structure parameters

• Formula: C9 H12 N6 O3
• Calculated formula: C9 H12 N6 O3
• SMILES: O1[C@@H](n2cnc3c(=O)[nH]c(nc23)N)[C@H](N)[C@@H](O)C1
• Title of publication: Synthesis and Nonenzymatic Template-Directed Polymerization of 2'-Amino-2'-deoxythreose Nucleotides.
• Authors of publication: Blain, J. Craig; Ricardo, Alonso; Szostak, Jack W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 5
• Pages of publication: 2033 - 2039
• a: 7.8864 ± 0.0004 Å
• b: 11.2704 ± 0.0004 Å
• c: 12.0597 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1071.9 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No