Information card for entry 2023515

Structure parameters

• Common name: 5-Fluorocytosine–4-hydroxybenzaldehyde (1/1)
• Chemical name: 4-Amino-5-fluoro-1<i>H</i>-pyrimidin-2-one–4-hydroxybenzaldehyde (1/1)
• Formula: C11 H10 F N3 O3
• Calculated formula: C11 H10 F N3 O3
• SMILES: Fc1c(nc(=O)[nH]c1)N.Oc1ccc(cc1)C=O
• Title of publication: Crystal engineering of a 1:1 5-fluorocytosine–4-hydroxybenzaldehyde cocrystal: insights from X-ray crystallography and Hirshfeld analysis
• Authors of publication: Sangavi, Marimuthu; Mohana, Marimuthu; Butcher, Ray J.; McMillen, Colin D.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 6
• a: 4.2126 ± 0.0001 Å
• b: 9.6687 ± 0.0001 Å
• c: 26.8628 ± 0.0005 Å
• α: 90°
• β: 94.186 ± 0.001°
• γ: 90°
• Cell volume: 1091.21 ± 0.03 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No