Information card for entry 2215325

Structure parameters

• Chemical name: 2-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl isonicotinate
• Formula: C21 H15 F N4 O3
• Calculated formula: C21 H15 F N4 O3
• SMILES: Fc1c(C(=O)C(OC(=O)c2ccncc2)Cn2nnc3c2cccc3)cccc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl isonicotinate
• Authors of publication: Jun Wan; Fang Li; Wu-Lan Zeng; Jing Li; Sai Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3989 - o3989
• a: 9.743 ± 0.004 Å
• b: 10.226 ± 0.004 Å
• c: 10.975 ± 0.004 Å
• α: 99.167 ± 0.005°
• β: 114.399 ± 0.005°
• γ: 103.444 ± 0.005°
• Cell volume: 927.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0589
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes