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Information card for entry 2237496
Preview
| Coordinates | 2237496.cif |
|---|---|
| Structure factors | 2237496.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(2,4-Dichlorophenoxymethyl)-5-(4-methylphenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole |
|---|---|
| Formula | C18 H13 Cl2 N3 O S |
| Calculated formula | C18 H13 Cl2 N3 O S |
| SMILES | Clc1c(OCc2sc3n(cc(c4ccc(cc4)C)n3)n2)ccc(Cl)c1 |
| Title of publication | 2-(2,4-Dichlorophenoxymethyl)-5-(4-methylphenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole |
| Authors of publication | Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o377 |
| a | 8.3015 ± 0.0007 Å |
| b | 8.3053 ± 0.0007 Å |
| c | 14.4374 ± 0.0013 Å |
| α | 97.18 ± 0.007° |
| β | 92.644 ± 0.007° |
| γ | 118.996 ± 0.009° |
| Cell volume | 857.25 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| 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. |
2237496.cif 2237496.hkl |
| 201979 | 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. |
2237496.cif 2237496.hkl |
| 181296 | 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 2/23/74. |
2237496.cif 2237496.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. |
2237496.cif 2237496.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237496.cif 2237496.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237496.cif 2237496.hkl |
| 78788 | 2013-04-02 | cif/ Adding structures of 2237496 via cif-deposit CGI script. |
2237496.cif |
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Users of the data should acknowledge the original authors of the
structural data.