Information card for entry 1506091

Structure parameters

• Chemical name: 5-Thiophen-2-yl-2H-[1,2,3]triazole-4-carboxylic acid methyl ester
• Formula: C8 H7 N3 O2.5 S
• Calculated formula: C8 H7 N3 O2.5 S
• 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: 16.4842 ± 0.0006 Å
• b: 16.4842 ± 0.0006 Å
• c: 40.118 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9440.7 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No