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Information card for entry 2241640
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| Coordinates | 2241640.cif |
|---|---|
| Structure factors | 2241640.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-5-[2-(Benzo[<i>b</i>]thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole |
|---|---|
| Formula | C20 H18 N4 O3 S |
| Calculated formula | C20 H18 N4 O3 S |
| SMILES | s1cc(c2ccccc12)/C=C(c1[nH]nnn1)/c1cc(c(c(c1)OC)OC)OC |
| Title of publication | Crystal structures of (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-2-yl)-1-(3,5-dimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole and (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole |
| Authors of publication | Penthala, Narsimha Reddy; Yadlapalli, Jaishankar K. B.; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 652 - 655 |
| a | 4.8888 ± 0.0001 Å |
| b | 24.665 ± 0.0006 Å |
| c | 15.5956 ± 0.0004 Å |
| α | 90° |
| β | 91.031 ± 0.001° |
| γ | 90° |
| Cell volume | 1880.25 ± 0.08 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 5 |
| 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 | 0.0359 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181991 (current) | 2016-04-09 | cif/ hkl/ Adding structures of 2241639, 2241640 via cif-deposit CGI script. |
2241640.cif 2241640.hkl |
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Users of the data should acknowledge the original authors of the
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