Information card for entry 7061952

Structure parameters

• Formula: C18 H17 N3 O2
• Calculated formula: C18 H17 N3 O2
• 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: 8.4347 ± 0.0006 Å
• b: 5.167 ± 0.0003 Å
• c: 35.992 ± 0.002 Å
• α: 90°
• β: 92.243 ± 0.005°
• γ: 90°
• Cell volume: 1567.4 ± 0.17 ų
• Cell temperature: 300.4 ± 0.2 K
• Ambient diffraction temperature: 300.4 ± 0.2 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: 0.0802
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No