Information card for entry 2234623

Structure parameters

• Chemical name: (1<i>H</i>-1,2,3-Benzotriazol-1-yl)methyl benzoate
• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: C(=O)(c1ccccc1)OCn1c2c(cccc2)nn1
• Title of publication: (1<i>H</i>-1,2,3-Benzotriazol-1-yl)methyl benzoate
• Authors of publication: Guo, Ting; Cao, Gang; Xu, Sen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1409
• a: 10.7181 ± 0.0004 Å
• b: 6.4826 ± 0.0002 Å
• c: 18.7076 ± 0.0007 Å
• α: 90°
• β: 96.773 ± 0.003°
• γ: 90°
• Cell volume: 1290.75 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1119
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes