Information card for entry 7061951

Structure parameters

• Formula: C16 H14 N2 O2 S
• Calculated formula: C16 H14 N2 O2 S
• SMILES: s1c(nnc1c1cc2c(cc1)cccc2)CC(=O)OCC
• Title of publication: Formal [4+1] cyclization of (thio/imido)hydrazides and ethyl 3,3,3-trifluoropropanoate: unified synthesis of 1,3,4-oxadiazoles, 1,3,4-thiadiazoles and 1,2,4-triazoles
• Authors of publication: Zhao, Lan; Xu, Jun; Ma, Jun; Yin, Guangwei; Li, Fangyi; Suo, Tongchuan; Wang, Chunhua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 43
• Pages of publication: 20755 - 20759
• a: 7.7462 ± 0.0004 Å
• b: 9.2543 ± 0.0004 Å
• c: 10.7494 ± 0.0005 Å
• α: 106.819 ± 0.004°
• β: 100.376 ± 0.004°
• γ: 93.807 ± 0.004°
• Cell volume: 719.78 ± 0.06 ų
• Cell temperature: 300.14 ± 0.1 K
• Ambient diffraction temperature: 300.14 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No