Information card for entry 7247002

Structure parameters

• Common name: FLUCYTOSINE-GENTISIC ACID form I
• Chemical name: FLUCYTOSINE-GENTISIC ACID form I
• Formula: C11 H10 F N3 O5
• Calculated formula: C11 H10 F N3 O5
• SMILES: c1(c(c[nH]c(=O)n1)F)N.C(=O)(c1cc(ccc1O)O)O
• Title of publication: Trimorphic forms of 5-fluorocytosine–gentisic acid with enhanced hydration stability
• Authors of publication: Kanagavel, Manimurugan; Nechipadappu, Sunil Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 29
• Pages of publication: 4199 - 4212
• a: 5.455 ± 0.015 Å
• b: 14.57 ± 0.04 Å
• c: 14.53 ± 0.04 Å
• α: 90°
• β: 96.13 ± 0.04°
• γ: 90°
• Cell volume: 1148 ± 5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No