Information card for entry 2220057

Structure parameters

• Chemical name: Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3- triazole-4-carboxylate
• Formula: C10 H11 Cl N4 O2 S
• Calculated formula: C10 H11 Cl N4 O2 S
• SMILES: Clc1sc(cn1)Cn1nnc(c1C)C(=O)OCC
• Title of publication: Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Chen, Xiao-Bao; Sun, Feng-Mei; Xu, Jing; Ma, Zuan; Zheng, Ai-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2402 - o2403
• a: 7.9692 ± 0.0014 Å
• b: 9.1656 ± 0.0016 Å
• c: 10.443 ± 0.0018 Å
• α: 65.892 ± 0.002°
• β: 67.938 ± 0.002°
• γ: 80.641 ± 0.002°
• Cell volume: 645.2 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes