Information card for entry 1566574

Structure parameters

• Formula: C11 H10 N4 O3
• Calculated formula: C11 H10 N4 O3
• Title of publication: Ethyl 5-Formyl-1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculation
• Authors of publication: Pokhodylo, Nazariy T.; Slyvka, Yuriy I.; Goreshnik, Evgeny A.; Obushak, Mykola D.
• Journal of publication: Molbank
• Year of publication: 2022
• Journal volume: 2022
• Journal issue: 1
• Pages of publication: M1340
• a: 23.794 ± 0.0011 Å
• b: 5.347 ± 0.0003 Å
• c: 8.9367 ± 0.0005 Å
• α: 90°
• β: 96.216 ± 0.004°
• γ: 90°
• Cell volume: 1130.3 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No