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Information card for entry 2229061
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| Coordinates | 2229061.cif |
|---|---|
| Structure factors | 2229061.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Isobutyl-6-phenylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole |
|---|---|
| Formula | C14 H15 N3 S |
| Calculated formula | C14 H15 N3 S |
| SMILES | CC(Cc1nn2c(s1)nc(c2)c1ccccc1)C |
| Title of publication | 2-Isobutyl-6-phenylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole |
| Authors of publication | Fun, Hoong-Kun; Hemamalini, Madhukar; Prasad, D. Jagadeesh; Castelino, Prakash Anil; Anitha, V. V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o254 |
| a | 5.6921 ± 0.0001 Å |
| b | 19.6453 ± 0.0004 Å |
| c | 12.361 ± 0.0002 Å |
| α | 90° |
| β | 96.127 ± 0.001° |
| γ | 90° |
| Cell volume | 1374.35 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229061.cif 2229061.hkl |
| 181211 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/90. |
2229061.cif 2229061.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229061.cif 2229061.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229061.cif 2229061.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. | 2229061.cif 2229061.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229061.cif 2229061.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229061.cif 2229061.hkl |
| 12090 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229061 via cif-deposit CGI script. |
2229061.cif |
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Users of the data should acknowledge the original authors of the
structural data.