Information card for entry 2220056

Structure parameters

• Chemical name: Ethyl 1-(6-chloro-3-pyridylmethyl)-5-ethoxymethyleneamino-1<i>H</i>- 1,2,3-triazole-4-carboxylate
• Formula: C14 H16 Cl N5 O3
• Calculated formula: C14 H16 Cl N5 O3
• SMILES: Clc1ncc(cc1)Cn1nnc(C(=O)OCC)c1/N=C/OCC
• Title of publication: Ethyl 1-(6-chloro-3-pyridylmethyl)-5-ethoxymethyleneamino-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Chen, Xiao-Bao; Sun, Feng-Mei; Gao, Hai-Tao; Xu, Jing; Zheng, Ai-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2352
• a: 16.8823 ± 0.0017 Å
• b: 6.3134 ± 0.0006 Å
• c: 15.3065 ± 0.0015 Å
• α: 90°
• β: 90.98 ± 0.001°
• γ: 90°
• Cell volume: 1631.2 ± 0.3 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: 0.043
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes