Information card for entry 7246384

Structure parameters

• Formula: C11 H10 F N3 O5
• Calculated formula: C11 H10 F N3 O5
• SMILES: FC1C(NC(=O)NC=1)=[NH2+].O=C([O-])c1cc(O)c(O)cc1
• Title of publication: Salification-driven strategy toward the hydrophobic molecular salt of the antifungal drug 5-fluorocytosine and protocatechuic acid with triple-helix structure offers an innovative insight for conquering adverse drug reactions
• Authors of publication: Bu, Fan-Zhi; Yu, Yue-Ming; Zhang, Lin-Lin; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 1951 - 1964
• a: 7.4921 ± 0.0002 Å
• b: 6.3776 ± 0.0001 Å
• c: 12.2609 ± 0.0003 Å
• α: 90°
• β: 106.057 ± 0.002°
• γ: 90°
• Cell volume: 562.99 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No