Information card for entry 7240794

Structure parameters

• Common name: 5-fluorouracil L-phenylalanine
• Chemical name: 5-Fluoropyrimidine-2,4(1H,3H)-dione 2-ammonio-3-phenylpropanoate
• Formula: C13 H14 F N3 O4
• Calculated formula: C13 H14 F N3 O4
• SMILES: FC1C(=O)NC(=O)NC=1.O=C([O-])[C@@H]([NH3+])Cc1ccccc1
• Title of publication: Cocrystallization of 5-fluorouracil and L-phenylalanine: The first zwitterionic cocrystal of 5-fluorouracil with amino acid exhibiting the perfected in vitro/vivo pharmaceutical properties
• Authors of publication: Wang, Lin-Lin; Wang, Ling-Yang; Yu, Yueming; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.0087 ± 0.0001 Å
• b: 12.3981 ± 0.0002 Å
• c: 15.1304 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1314.75 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0344
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No