Information card for entry 7056780

Structure parameters

• Common name: triazole
• Chemical name: Ethyl 2-[5-(2,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]-2-hydroxyacetate
• Formula: C12 H11 Cl2 N3 O3
• Calculated formula: C12 H11 Cl2 N3 O3
• SMILES: Clc1c(c2n[nH]nc2C(O)C(=O)OCC)ccc(Cl)c1
• Title of publication: An efficient synthesis of 4,5-disubstituted-2H-1,2,3-triazoles from nitroallylic derivatives via a cycloaddition–denitration process
• Authors of publication: Jannapu Reddy, Raju; Waheed, Md.; Karthik, Thatikonda; Shankar, Angothu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 980
• a: 11.4912 ± 0.0009 Å
• b: 7.2015 ± 0.0005 Å
• c: 16.5491 ± 0.0013 Å
• α: 90°
• β: 100.277 ± 0.002°
• γ: 90°
• Cell volume: 1347.53 ± 0.18 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No