Information card for entry 2241400

Structure parameters

• Chemical name: (<i>Z</i>)-Ethyl 2-{5-[(2-benzylidene-3-oxo-2,3-dihydrobenzo[<i>b</i>][1,4]thiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• Formula: C22 H20 N4 O3 S
• Calculated formula: C22 H20 N4 O3 S
• SMILES: S1c2c(N(C(=O)C\1=C\c1ccccc1)Cc1n(nnc1)CC(=O)OCC)cccc2
• Title of publication: Crystal structure of (<i>Z</i>)-ethyl 2-{5-[(2-benzylidene-3-oxo-2,3-dihydrobenzo[<i>b</i>][1,4]thiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• Authors of publication: Ellouz, M.; Sebbar, N. K.; Essassi, E. M.; Ouzidan, Y.; Mague, J. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1022 - o1023
• a: 9.9767 ± 0.0006 Å
• b: 8.7342 ± 0.0005 Å
• c: 23.1027 ± 0.0014 Å
• α: 90°
• β: 94.508 ± 0.001°
• γ: 90°
• Cell volume: 2006.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes