Information card for entry 2220040

Structure parameters

• Chemical name: Ethyl 1-(6-chloro-3-pyridylmethyl)-5-methyl-1<i>H</i>-1,2,3- triazole-4-carboxylate
• Formula: C12 H13 Cl N4 O2
• Calculated formula: C12 H13 Cl N4 O2
• SMILES: Clc1ncc(cc1)Cn1nnc(c1C)C(=O)OCC
• Title of publication: Ethyl 1-(6-chloro-3-pyridylmethyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Hua, Tian-Jia; Sun, Feng-Mei; Liu, Wen-Ju; Qu, Yong-Nian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2351
• a: 24.984 ± 0.004 Å
• b: 4.3919 ± 0.0008 Å
• c: 12.04 ± 0.002 Å
• α: 90°
• β: 94.415 ± 0.002°
• γ: 90°
• Cell volume: 1317.2 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes