Information card for entry 7159722

Structure parameters

• Formula: C9 H15 N3 O7
• Calculated formula: C9 H15 N3 O7
• SMILES: O/N=C1/C=CN(C(=O)N1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO.O
• Title of publication: Two short approaches to the COVID-19 drug β-D-<i>N</i>⁴-hydroxycytidine and its prodrug molnupiravir.
• Authors of publication: Persaud, Kevin E.; Sahu, Rajesh R.; Neary, Michelle C.; Kapdi, Anant R.; Lakshman, Mahesh K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 4
• Pages of publication: 735 - 740
• a: 5.1341 ± 0.0001 Å
• b: 8.4181 ± 0.0002 Å
• c: 13.3376 ± 0.0003 Å
• α: 90°
• β: 93.235 ± 0.001°
• γ: 90°
• Cell volume: 575.52 ± 0.02 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No