Information card for entry 2236301

Structure parameters

• Chemical name: 1-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-2-(4-methoxyphenyl)ethanone
• Formula: C15 H13 N3 O2
• Calculated formula: C15 H13 N3 O2
• SMILES: O=C(n1nnc2ccccc12)Cc1ccc(OC)cc1
• Title of publication: 1-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-2-(4-methoxyphenyl)ethanone
• Authors of publication: Asiri, Abdullah M.; Abo-Dya, Nader E.; Arshad, Muhammad Nadeem; Alamry, Khalid A.; Shafiq, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3221
• a: 5.4209 ± 0.0001 Å
• b: 24.4894 ± 0.0005 Å
• c: 10.0555 ± 0.0002 Å
• α: 90°
• β: 98.552 ± 0.002°
• γ: 90°
• Cell volume: 1320.07 ± 0.05 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: 0.0447
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes