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Information card for entry 2229393
Preview
| Coordinates | 2229393.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-{[6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazol-2-yl]methyl}- 1,2-benzoxazole |
|---|---|
| Formula | C18 H11 Cl N4 O S |
| Calculated formula | C18 H11 Cl N4 O S |
| SMILES | c1(Cc2c3c(cccc3)on2)nn2c(nc(c2)c2ccc(cc2)Cl)s1 |
| Title of publication | 3-{[6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazol-2-yl]methyl}-1,2-benzoxazole |
| Authors of publication | Banu, Afshan; Ziaulla, Mohamed; Begum, Noor Shahina; Lamani, Ravi S.; Khazi, I. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o617 - o618 |
| a | 38.419 ± 0.007 Å |
| b | 5.7761 ± 0.001 Å |
| c | 14.772 ± 0.003 Å |
| α | 90° |
| β | 108.004 ± 0.005° |
| γ | 90° |
| Cell volume | 3117.6 ± 1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.1853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.312 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229393.cif |
| 198850 | 2017-07-20 | cif/2/22/93/ (antanas@echidna.ibt.lt) Correcting space group symmetry operation list and adding the space group number in entry 2229393. |
2229393.cif |
| 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. |
2229393.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229393.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229393.cif |
| 17445 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229393 via cif-deposit CGI script. |
2229393.cif |
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Users of the data should acknowledge the original authors of the
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