Information card for entry 1506090

Structure parameters

• Chemical name: 5-Furan-2-yl-2H-[1,2,3]triazole-4-carboxylic acid methyl ester
• Formula: C20 H20 N2 O3
• Calculated formula: C16 H16 N6 O7
• SMILES: o1c(c2n[nH]nc2C(=O)OC)ccc1.O(C(=O)c1nn[nH]c1c1occc1)C.O
• Title of publication: [3+2] cycloaddition reactions in the solid-phase synthesis of 1,2,3-triazoles.
• Authors of publication: Gao, Yongnian; Lam, Yulin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3283 - 3285
• a: 7.3028 ± 0.0007 Å
• b: 15.7135 ± 0.0015 Å
• c: 15.8041 ± 0.0015 Å
• α: 90°
• β: 97.973 ± 0.002°
• γ: 90°
• Cell volume: 1796 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No