Information card for entry 1552562

Structure parameters

• Formula: C10 H12 F2 N2 O5
• Calculated formula: C10 H12 F2 N2 O5
• SMILES: FC1(F)[C@@H](N2C(=O)NC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1CO
• Title of publication: Design, Synthesis, and Anti-RNA Virus Activity of 6'-Fluorinated-Aristeromycin Analogues.
• Authors of publication: Yoon, Ji-Seong; Kim, Gyudong; Jarhad, Dnyandev B.; Kim, Hong-Rae; Shin, Young-Sup; Qu, Shuhao; Sahu, Pramod K.; Kim, Hea Ok; Lee, Hyuk Woo; Wang, Su Bin; Kong, Yun Jeong; Chang, Tong-Shin; Ogando, Natacha S.; Kovacikova, Kristina; Snijder, Eric J.; Posthuma, Clara C.; van Hemert, Martijn J.; Jeong, Lak Shin
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2019
• Journal volume: 62
• Journal issue: 13
• Pages of publication: 6346 - 6362
• a: 5.8735 ± 0.0002 Å
• b: 13.5166 ± 0.0005 Å
• c: 14.1374 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1122.36 ± 0.07 ų
• Cell temperature: 293.55 ± 0.1 K
• Ambient diffraction temperature: 293.55 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0318
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0649
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No