Information card for entry 1562114

Structure parameters

• Common name: 5-Fluorouracil Ferulic Acid Hydrate
• Chemical name: 5-Fluoropyrimidine-2,4(1H,3H)-dione 3-(4-Hydroxy-3-methoxyphenyl)acrylic acid Hydrate
• Formula: C14 H15 F N2 O7
• Calculated formula: C14 H15 F N2 O7
• SMILES: FC1=CNC(=O)NC1=O.O=C(O)/C=C/c1cc(OC)c(O)cc1.O
• Title of publication: Supramolecular self-assembly and perfected in vitro/vivo property of 5-fluorouracil and ferulic acid on the strength of double optimized strategy: the first 5-fluorouracial-phenolic acid nutraceutical cocrystal with synergistic antitumor efficacy
• Authors of publication: Yu, Yue-Ming; Niu, Yuan-Yuan; Wang, Ling-Yang; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei
• Journal of publication: The Analyst
• Year of publication: 2021
• Journal volume: 146
• Journal issue: 8
• Pages of publication: 2506 - 2519
• a: 7.6479 ± 0.0004 Å
• b: 6.3464 ± 0.0003 Å
• c: 30.7977 ± 0.0016 Å
• α: 90°
• β: 94.502 ± 0.002°
• γ: 90°
• Cell volume: 1490.2 ± 0.13 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: 0.0784
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No