Information card for entry 2224753

Structure parameters

• Chemical name: (<i>E</i>)-1-(1<i>H</i>-Benzotriazol-1-yl 3-oxide)-3-methoxybut-2-en-1-one
• Formula: C11 H11 N3 O3
• Calculated formula: C11 H11 N3 O3
• SMILES: O=n1nn(c2ccccc12)C(=O)/C=C(/OC)C
• Title of publication: (<i>E</i>)-1-(1<i>H</i>-Benzotriazol-1-yl 3-oxide)-3-methoxybut-2-en-1-one
• Authors of publication: Li, Jiu-Ming; Yong, Jian-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o13
• a: 14.011 ± 0.003 Å
• b: 10.014 ± 0.002 Å
• c: 15.699 ± 0.003 Å
• α: 90°
• β: 100.13 ± 0.03°
• γ: 90°
• Cell volume: 2168.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes