Information card for entry 7243942

Structure parameters

• Chemical name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• Formula: C9 H12 N3 O5
• Calculated formula: C9 H12 N3 O5
• SMILES: n1c(=O)n([C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)ccc1N
• Title of publication: Structure determination of small molecule compounds by an electron diffractometer for 3D ED/MicroED
• Authors of publication: Ito, Sho; White, Fraser J.; Okunishi, Eiji; Aoyama, Yoshitaka; Yamano, Akihito; Sato, Hiroyasu; Ferrara, Joseph D.; Jasnowski, Michał; Meyer, Mathias
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 48
• Pages of publication: 8622 - 8630
• a: 5.1022 ± 0.0018 Å
• b: 13.858 ± 0.005 Å
• c: 14.596 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1032 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1583
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: 200keVelectrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No