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Information card for entry 2239568
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| Coordinates | 2239568.cif |
|---|---|
| Structure factors | 2239568.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Phenyl-5,6,7,8-tetrahydroimidazo[2,1-<i>b</i>][1,3]benzothiazole |
|---|---|
| Formula | C15 H14 N2 S |
| Calculated formula | C15 H14 N2 S |
| SMILES | c1ccc(cc1)c1cn2c(n1)sc1c2CCCC1 |
| Title of publication | 2-Phenyl-5,6,7,8-tetrahydroimidazo[2,1-<i>b</i>][1,3]benzothiazole |
| Authors of publication | Bunev, Alexander S.; Sukhonosova, Elena V.; Purygin, Petr P.; Ostapenko, Gennady I.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o668 |
| a | 12.523 ± 0.003 Å |
| b | 10.699 ± 0.003 Å |
| c | 18.93 ± 0.005 Å |
| α | 90° |
| β | 102.291 ± 0.006° |
| γ | 90° |
| Cell volume | 2478.2 ± 1.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1849 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239568.cif 2239568.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239568.cif 2239568.hkl |
| 181314 | 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 2/23/95. |
2239568.cif 2239568.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. |
2239568.cif 2239568.hkl |
| 113945 | 2014-05-18 | cif/ hkl/ Adding structures of 2239568 via cif-deposit CGI script. |
2239568.cif 2239568.hkl |
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Users of the data should acknowledge the original authors of the
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