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Information card for entry 2239128
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| Coordinates | 2239128.cif |
|---|---|
| Structure factors | 2239128.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile |
|---|---|
| Formula | C12 H11 N3 S |
| Calculated formula | C12 H11 N3 S |
| SMILES | N#CC(=C\N(C)C)/c1nc2c(s1)cccc2 |
| Title of publication | (2<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile |
| Authors of publication | Mohamed, Shaaban K.; Akkurt, Mehmet; Kariuki, Benson M.; Ali, Ali M.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o52 - o53 |
| a | 7.3785 ± 0.0002 Å |
| b | 20.1801 ± 0.0004 Å |
| c | 8.2706 ± 0.0002 Å |
| α | 90° |
| β | 112.947 ± 0.004° |
| γ | 90° |
| Cell volume | 1134.03 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239128.cif 2239128.hkl |
| 181310 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/91. |
2239128.cif 2239128.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239128.cif 2239128.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239128.cif 2239128.hkl |
| 105017 | 2014-03-11 | cif/ hkl/ Adding structures of 2239128 via cif-deposit CGI script. |
2239128.cif 2239128.hkl |
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Users of the data should acknowledge the original authors of the
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