Information card for entry 2220722

Structure parameters

• Chemical name: Methyl 1<i>H</i>-1,2,3-triazole-4-carboxylate
• Formula: C4 H5 N3 O2
• Calculated formula: C4 H5 N3 O2
• SMILES: O=C(OC)c1c[nH]nn1
• Title of publication: Methyl 1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Prabakaran, K.; Maiyalagan, T.; Hathwar, Venkatesha R.; Kazak, Canan; Khan, F. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o300
• a: 3.8823 ± 0.0007 Å
• b: 17.499 ± 0.003 Å
• c: 8.8171 ± 0.0017 Å
• α: 90°
• β: 100.938 ± 0.003°
• γ: 90°
• Cell volume: 588.12 ± 0.19 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes