Information card for entry 1519611

Structure parameters

• Formula: C12 H15 F N6 O4
• Calculated formula: C12 H15 F N6 O4
• SMILES: O=c1n(ccc(n1)NC1CC1)[C@@H]1O[C@@](N=N#N)([C@@H](O)[C@@H]1F)CO
• Title of publication: Synthesis and biological evaluation of 4-substituted fluoronucleoside analogs for the treatment of hepatitis B virus infection.
• Authors of publication: Yang, Qinghua; Kang, Jinfeng; Zheng, Liyun; Wang, Xue-Jun; Wan, Na; Wu, Jie; Qiao, Yan; Niu, Pengfei; Wang, Sheng-Qi; Peng, Youmei; Wang, Qingduan; Yu, Wenquan; Chang, Junbiao
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2015
• Journal volume: 58
• Journal issue: 9
• Pages of publication: 3693 - 3703
• a: 7.3545 ± 0.001 Å
• b: 7.3545 ± 0.001 Å
• c: 27.835 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1505.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.513
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No