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Information card for entry 2234695
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| Coordinates | 2234695.cif |
|---|---|
| Structure factors | 2234695.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[6-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-3-yl]-<i>N</i>- [8-(4-hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide ethanol disolvate |
|---|---|
| Formula | C32 H39 Br N4 O5 S2 |
| Calculated formula | C32 H39 Br N4 O5 S2 |
| SMILES | O=C(NN1C(=O)C(S[C@@]21CC[C@H](CC2)c1ccc(cc1)O)C)Cc1csc2n1cc(n2)c1ccc(cc1)Br.CCO.CCO.O=C(NN1C(=O)C(S[C@]21CC[C@@H](CC2)c1ccc(cc1)O)C)Cc1csc2n1cc(n2)c1ccc(cc1)Br.CCO.CCO |
| Title of publication | 2-[6-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-3-yl]-<i>N</i>-[8-(4-hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide ethanol disolvate |
| Authors of publication | Akkurt, Mehmet; Gürsoy, Elif; Güzeldemirci, Nuray Ulusoy; Türktekin-Çelikesir, Sevim; Tahir, Muhammad Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1505 - o1506 |
| a | 14.9549 ± 0.0015 Å |
| b | 13.2642 ± 0.0011 Å |
| c | 17.9393 ± 0.0017 Å |
| α | 90° |
| β | 109.015 ± 0.003° |
| γ | 90° |
| Cell volume | 3364.3 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1708 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181268 (current) | 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 2/23/46. |
2234695.cif 2234695.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. |
2234695.cif 2234695.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234695.cif 2234695.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. | 2234695.cif 2234695.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234695.cif 2234695.hkl |
| 60192 | 2012-06-14 | cif/ Adding structures of 2234695 via cif-deposit CGI script. |
2234695.cif |
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Users of the data should acknowledge the original authors of the
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