Information card for entry 2023513

Structure parameters

• Chemical name: 1-[2,2-Dichloro-3-(4-fluorophenyl)-1-hydroxy-3-oxopropyl]urea
• Formula: C11 H12 Cl2 N2 O3
• Calculated formula: C11 H12 Cl2 N2 O3
• SMILES: ClC(Cl)(C(O)NC(=O)N)C(=O)c1ccc(cc1)C
• Title of publication: Syntheses and structures of 1-[2,2-dichloro-1-hydroxy-3-(4-methylphenyl)-3-oxopropyl]urea and 1-[2,2-dichloro-3-(4-fluorophenyl)-1-hydroxy-3-oxopropyl]urea
• Authors of publication: Guseinov, Firudin I.; Hökelek, Tuncer; Afanaseva, Ksenia A.; Shuvalova, Elena V.; Glukhov, Lev M.; Samigullina, Aida I.; Belay, Alebel N.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 6
• a: 12.62183 ± 0.00013 Å
• b: 8.77585 ± 0.00009 Å
• c: 11.5993 ± 0.00011 Å
• α: 90°
• β: 94.8294 ± 0.0009°
• γ: 90°
• Cell volume: 1280.26 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0374
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No