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Information card for entry 2231354
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| Coordinates | 2231354.cif |
|---|---|
| Structure factors | 2231354.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-(4-Chlorophenyl)-<i>N</i>-[(<i>E</i>)-4-(dimethylamino)benzylidene]- 1,3-thiazol-2-amine |
|---|---|
| Formula | C18 H16 Cl N3 S |
| Calculated formula | C18 H16 Cl N3 S |
| SMILES | s1cc(nc1/N=C/c1ccc(N(C)C)cc1)c1ccc(Cl)cc1 |
| Title of publication | 4-(4-Chlorophenyl)-<i>N</i>-[(<i>E</i>)-4-(dimethylamino)benzylidene]-1,3-thiazol-2-amine |
| Authors of publication | Vijaya, S.; Vasu; Gowda, K. V. Arjuna; Narasimhamurthy, T.; Rathore, R. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2115 |
| a | 6.1169 ± 0.0007 Å |
| b | 7.4708 ± 0.0008 Å |
| c | 18.2536 ± 0.0018 Å |
| α | 90° |
| β | 97.975 ± 0.011° |
| γ | 90° |
| Cell volume | 826.09 ± 0.15 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1542 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.0492 |
| Weighted residual factors for all reflections included in the refinement | 0.0619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.777 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231354.cif 2231354.hkl |
| 181235 | 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 2/23/13. |
2231354.cif 2231354.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. |
2231354.cif 2231354.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231354.cif 2231354.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231354.cif 2231354.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231354.cif 2231354.hkl |
| 27271 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231354 via cif-deposit CGI script. |
2231354.cif |
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Users of the data should acknowledge the original authors of the
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