Information card for entry 7241510

Structure parameters

• Common name: 5-Fluorouracil Caffeic Acid
• Chemical name: 5-Fluoropyrimidine-2,4(1H,3H)-dione 3-(3,4-dihydroxyphenyl)acrylic acid
• Formula: C13 H15 F N2 O8
• Calculated formula: C13 H15 F N2 O8
• Title of publication: The supramolecular self-assembly of 5-fluorouracil and caffeic acid through cocrystallization strategy opens up a new way for the development of synergistic antitumor pharmaceutical cocrystal
• Authors of publication: Yu, Yue-Ming; Wang, Ling-Yang; Bu, Fan-Zhi; Wang, Lin-Lin; Li, Yan-Tuan; Wang, Cheng; Wu, Zhi-Yong
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 45
• Pages of publication: 7992 - 8006
• a: 6.9299 ± 0.0011 Å
• b: 6.9584 ± 0.001 Å
• c: 15.946 ± 0.002 Å
• α: 99.753 ± 0.005°
• β: 96.384 ± 0.005°
• γ: 98.812 ± 0.005°
• Cell volume: 741.41 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.155
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No