Information card for entry 7242819

Structure parameters

• Chemical name: remdesivir
• Formula: C27 H34 N6 O8 P
• Calculated formula: C27 H35 N6 O8 P
• SMILES: n12ncnc(c1ccc2[C@]1(C#N)O[C@@H]([C@@H](O)[C@H]1O)CO[P@](=O)(Oc1ccccc1)N[C@@H](C)C(=O)OCC(CC)CC)N
• Title of publication: Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction
• Authors of publication: Sekharan, Sivakumar; Liu, Xuetao; Yang, Zhuocen; Liu, Xiang; Deng, Li; Ruan, Shigang; Abramov, Yuriy; Sun, GuangXu; Li, Sizhu; Zhou, Tian; Shi, Baime; Zeng, Qun; Zeng, Qiao; Chang, Chao; Jin, Yingdi; Shi, Xuekun
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 28
• Pages of publication: 17408 - 17412
• a: 10.51 ± 0.04 Å
• b: 12.83 ± 0.14 Å
• c: 11.14 ± 0.1 Å
• α: 90°
• β: 100.2 ± 0.6°
• γ: 90°
• Cell volume: 1478 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 80 ± 2 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: 0.2289
• Residual factor for significantly intense reflections: 0.1564
• Weighted residual factors for significantly intense reflections: 0.359
• Weighted residual factors for all reflections included in the refinement: 0.4145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.02508 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No