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Information card for entry 2241400
Preview
Coordinates | 2241400.cif |
---|---|
Structure factors | 2241400.hkl |
Original IUCr paper | HTML |
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 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2241400.html
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