Information card for entry 2225172

Structure parameters

• Common name: 3-( 2-methylene mesitylene)1-oxo benzotriazole
• Chemical name: 1-Mesitylmethyl-1<i>H</i>benzotriazole 3-oxide
• Formula: C16 H17 N3 O
• Calculated formula: C16 H17 N3 O
• SMILES: n1(c2ccccc2n(n1)=O)Cc1c(cc(cc1C)C)C
• Title of publication: 1-Mesitylmethyl-1<i>H</i>benzotriazole 3-oxide
• Authors of publication: Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Shakina, J.; Murugesan., R.; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o637
• a: 8.6269 ± 0.0019 Å
• b: 7.3422 ± 0.0004 Å
• c: 21.89 ± 0.005 Å
• α: 90°
• β: 103.133 ± 0.011°
• γ: 90°
• Cell volume: 1350.3 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes