Information card for entry 7242582

Structure parameters

• Chemical name: Remdesivir
• Formula: C27 H35 N6 O8 P
• Calculated formula: C27 H35 N6 O8 P
• SMILES: [P@@](=O)(OC[C@H]1O[C@@](c2n3ncnc(N)c3cc2)([C@H](O)[C@@H]1O)C#N)(Oc1ccccc1)N[C@@H](C)C(=O)OCC(CC)CC
• Title of publication: Two polymorphs of remdesivir: crystal structure, solubility, and pharmacokinetic study
• Authors of publication: Yu, Kaxi; Chen, Shuai; Amgoth, Chander; Tang, Guping; Bai, Hongzhen; Hu, Xiurong
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 16
• Pages of publication: 2923 - 2927
• a: 10.5286 ± 0.0017 Å
• b: 12.809 ± 0.002 Å
• c: 11.1106 ± 0.0019 Å
• α: 90°
• β: 100.022 ± 0.005°
• γ: 90°
• Cell volume: 1475.5 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No