Information card for entry 2220690

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-bromobenzoyl)ethyl benzoate
• Formula: C22 H16 Br N3 O3
• Calculated formula: C22 H16 Br N3 O3
• SMILES: Brc1ccc(C(=O)C(OC(=O)c2ccccc2)Cn2nnc3c2cccc3)cc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-bromobenzoyl)ethyl benzoate
• Authors of publication: Hu, Kong-Cheng; Wang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o392
• a: 6.439 ± 0.0012 Å
• b: 8.8267 ± 0.0017 Å
• c: 17.43 ± 0.003 Å
• α: 88.589 ± 0.003°
• β: 85.024 ± 0.003°
• γ: 83.087 ± 0.003°
• Cell volume: 979.6 ± 0.3 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: 0.0551
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes