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Information card for entry 2239490
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| Coordinates | 2239490.cif |
|---|---|
| Structure factors | 2239490.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Bromo-2-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,3-benzothiazolo[3,2-<i>a</i>]imidazole |
|---|---|
| Formula | C16 H15 Br N2 S2 |
| Calculated formula | C16 H15 Br N2 S2 |
| SMILES | CSc1ccc(cc1)c1nc2n(c1Br)c1c(s2)CCCC1 |
| Title of publication | 3-Bromo-2-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,3-benzothiazolo[3,2-<i>a</i>]imidazole |
| Authors of publication | Bunev, Alexander S.; Sukhonosova, Elena V.; Statsyuk, Vladimir E.; Ostapenko, Gennady I.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o596 - o597 |
| a | 7.3132 ± 0.0003 Å |
| b | 7.5663 ± 0.0003 Å |
| c | 14.4543 ± 0.0007 Å |
| α | 95.033 ± 0.001° |
| β | 97.188 ± 0.001° |
| γ | 101.938 ± 0.001° |
| Cell volume | 771.03 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239490.cif 2239490.hkl |
| 181313 | 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 2/23/94. |
2239490.cif 2239490.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. |
2239490.cif 2239490.hkl |
| 111747 | 2014-04-27 | cif/ hkl/ Adding structures of 2239490 via cif-deposit CGI script. |
2239490.cif 2239490.hkl |
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