Information card for entry 2229751

Structure parameters

• Chemical name: 4-Methyl-7-[2-(1<i>H</i>-1,2,4-triazol-1-yl)ethoxy]-2<i>H</i>-chromen-2-one
• Formula: C14 H13 N3 O3
• Calculated formula: C14 H13 N3 O3
• SMILES: c1(=O)cc(c2c(cc(cc2)OCCn2cncn2)o1)C
• Title of publication: 4-Methyl-7-[2-(1<i>H</i>-1,2,4-triazol-1-yl)ethoxy]-2<i>H</i>-chromen-2-one
• Authors of publication: Zhang, Yi-Yi; Shi, Yuan; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o892
• a: 11.9861 ± 0.0017 Å
• b: 7.709 ± 0.0011 Å
• c: 14.132 ± 0.002 Å
• α: 90°
• β: 101.034 ± 0.002°
• γ: 90°
• Cell volume: 1281.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes