Information card for entry 7060983

Structure parameters

• Chemical name: 1-(pyridin-2-yl)-3-(3-(trifluoromethyl)phenyl)urea
• Formula: C13 H10 F3 N3 O
• Calculated formula: C13 H10 F3 N3 O
• SMILES: O=C(Nc1cc(ccc1)C(F)(F)F)Nc1ncccc1
• Title of publication: Synthesis of unsymmetrical urea from aryl- or pyridyl carboxamides and aminopyridines using PhI(OAc)2via in situ formation of aryl- or pyridyl isocyanates
• Authors of publication: Laha, Joydev K.; Singh, Neha; Hunjan, Mandeep Kaur
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 18815 - 18823
• a: 14.7883 ± 0.0011 Å
• b: 5.8469 ± 0.0005 Å
• c: 16.4107 ± 0.0016 Å
• α: 90°
• β: 115.755 ± 0.003°
• γ: 90°
• Cell volume: 1278 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1065
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2426
• Weighted residual factors for all reflections included in the refinement: 0.2591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No