Information card for entry 2215540

Structure parameters

• Chemical name: 3-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl nicotinate
• Formula: C21 H15 F N4 O3
• Calculated formula: C21 H15 F N4 O3
• SMILES: Fc1ccccc1C(=O)C(OC(=O)c1cnccc1)Cn1nnc2c1cccc2
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl nicotinate
• Authors of publication: Jun Wan; 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: o3949 - o3949
• a: 9.8423 ± 0.0009 Å
• b: 9.9736 ± 0.001 Å
• c: 11.4 ± 0.0011 Å
• α: 64.459 ± 0.001°
• β: 67.157 ± 0.001°
• γ: 76.313 ± 0.001°
• Cell volume: 927.28 ± 0.15 ų
• Cell temperature: 298 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes