Information card for entry 2205966

Structure parameters

• Chemical name: 4-[3-(1,2,4-Triazol-1-yl)propionyl]phenyl 4-fluorobenzoate
• Formula: C18 H14 F N3 O3
• Calculated formula: C18 H14 F N3 O3
• SMILES: Fc1ccc(C(=O)Oc2ccc(cc2)C(=O)CCn2ncnc2)cc1
• Title of publication: 4-[3-(1,2,4-Triazol-1-yl)propionyl]phenyl 4-fluorobenzoate
• Authors of publication: Wei-Hua Li; Guo-Dong Si; Bao-Rong Hou; Zhi-Gang Yu; Fa-Qian Liu; Yong-Qi Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1788 - o1789
• a: 5.8352 ± 0.0011 Å
• b: 8.0741 ± 0.0014 Å
• c: 34.311 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1616.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes