Information card for entry 2235431

Structure parameters

• Chemical name: 3,4-Dimethoxy-<i>N</i>-((<i>E</i>)-4-{[1-(prop-2-en-1-yl)-1<i>H</i>-1,2,3- triazol-4-yl]methoxy}benzylidene)aniline
• Formula: C21 H22 N4 O3
• Calculated formula: C21 H22 N4 O3
• SMILES: O(c1ccc(/N=C/c2ccc(OCc3nnn(c3)CC=C)cc2)cc1OC)C
• Title of publication: 3,4-Dimethoxy-<i>N</i>-((<i>E</i>)-4-{[1-(prop-2-en-1-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}benzylidene)aniline
• Authors of publication: Akkurt, Mehmet; Jarrahpour, Aliasghar; Sharghi, Hashem; Chermahini, Mehdi Mohammadi; Shiri, Pezhman; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2127
• a: 5.8144 ± 0.0004 Å
• b: 11.9677 ± 0.0008 Å
• c: 14.1019 ± 0.001 Å
• α: 85.803 ± 0.006°
• β: 80.497 ± 0.006°
• γ: 80.434 ± 0.005°
• Cell volume: 953.3 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes