Information card for entry 7242820

Structure parameters

• Chemical name: remdesivir
• Formula: C27 H35 N6 O8 P
• Calculated formula: C27 H35 N6 O8 P
• 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: 10.35 ± 0.07 Å
• b: 12.5 ± 0.2 Å
• c: 11.52 ± 0.18 Å
• α: 90°
• β: 103.7 ± 0.7°
• γ: 90°
• Cell volume: 1448 ± 3 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: 0.2348
• Residual factor for significantly intense reflections: 0.1582
• Weighted residual factors for significantly intense reflections: 0.3548
• Weighted residual factors for all reflections included in the refinement: 0.4009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.02508 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No