Information card for entry 7244573

Structure parameters

• Formula: C12 H14 F N3 O6
• Calculated formula: C12 H14 F N3 O6
• SMILES: Fc1c[nH]c(=O)nc1N.OC(=O)c1cc(OC)c(O)cc1.O
• Title of publication: Cocrystallization-driven self-assembly with vanillic acid offers a new opportunity for surmounting fast and excessive absorption issues of antifungal drug 5-fluorocytosine: a combined theoretical and experimental research
• Authors of publication: Bu, Fan-Zhi; Yu, Yueming; Shen, Yu-Li; Liu, Lu; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.6344 ± 0.0003 Å
• b: 6.3521 ± 0.0003 Å
• c: 28.5161 ± 0.0012 Å
• α: 90°
• β: 90.703 ± 0.001°
• γ: 90°
• Cell volume: 1382.77 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No