Information card for entry 7059940

Structure parameters

• Chemical name: 4-(2-hydroxy-5-methylphenyl)carbonyl-5-trifluoromethyl-2H-1,2,3-triazol monohydrate
• Formula: C11 H10 F3 N3 O3
• Calculated formula: C11 H10 F3 N3 O3
• SMILES: c1(c(ccc(c1)C)O)C(=O)c1c(C(F)(F)F)n[nH]n1.O
• Title of publication: Hydrogen bonding interactions in fluorinated 1,2,3-triazole derivatives
• Authors of publication: Espitia Cogollo, E.; Piro, O. E.; Echeverría, G. A.; Tuttolomondo, M. E.; Pérez, H.; Jios, J. L.; Ulic, S. E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16006 - 16019
• a: 7.4429 ± 0.0003 Å
• b: 21.4011 ± 0.0009 Å
• c: 15.5986 ± 0.0007 Å
• α: 90°
• β: 97.343 ± 0.004°
• γ: 90°
• Cell volume: 2464.27 ± 0.18 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No