Information card for entry 2227977

Structure parameters

• Chemical name: 2-(4-Ethoxycarbonyl-5-methyl-1<i>H</i>-1,2,3-triazol-1-yl)acetic acid monohydrate
• Formula: C8 H13 N3 O5
• Calculated formula: C8 H13 N3 O5
• SMILES: C(=O)(Cn1c(C)c(C(=O)OCC)nn1)O.O
• Title of publication: 2-(4-Ethoxycarbonyl-5-methyl-1<i>H</i>-1,2,3-triazol-1-yl)acetic acid monohydrate
• Authors of publication: Wang, Gai-Gai; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3001
• a: 18.6082 ± 0.0015 Å
• b: 8.2295 ± 0.0015 Å
• c: 14.986 ± 0.002 Å
• α: 90°
• β: 92.05 ± 0.005°
• γ: 90°
• Cell volume: 2293.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1089
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes