Information card for entry 7062169

Structure parameters

• Formula: C13 H12 F N3 O4
• Calculated formula: C13 H12 F N3 O4
• SMILES: Fc1c(nc(=O)[nH]c1)N.O=C(O)/C=C/c1ccc(O)cc1
• Title of publication: Self-assembly of antifungal agent 5-fluorocytosine and nutrient trans-p-coumaric acid furnishes a cocrystal with the potential to reduce toxicity and side effects for the drug: a case study combining theory with experiment
• Authors of publication: Bu, Fan-Zhi; Yu, Yue-Ming; Yu, Yu; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 1328 - 1341
• a: 6.4654 ± 0.0004 Å
• b: 7.2568 ± 0.0004 Å
• c: 13.7654 ± 0.0008 Å
• α: 83.05 ± 0.002°
• β: 81.814 ± 0.002°
• γ: 87.445 ± 0.002°
• Cell volume: 634.32 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0499
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No