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Information card for entry 2234509
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| Coordinates | 2234509.cif |
|---|---|
| Structure factors | 2234509.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-(4-Bromophenyl)-2-[(1-cyclohexylmethyl-1<i>H</i>-1,2,4-triazol- 3-yl)sulfanyl]acetamide |
|---|---|
| Formula | C17 H21 Br N4 O S |
| Calculated formula | C17 H21 Br N4 O S |
| SMILES | Brc1ccc(NC(=O)CSc2ncn(n2)CC2CCCCC2)cc1 |
| Title of publication | <i>N</i>-(4-Bromophenyl)-2-[(1-cyclohexylmethyl-1<i>H</i>-1,2,4-triazol-3-yl)sulfanyl]acetamide |
| Authors of publication | Wang, Yue-Ping; Yan, Wan-Lu; Guo, Qiong; He, Yan-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1495 |
| a | 7.2061 ± 0.0008 Å |
| b | 9.521 ± 0.001 Å |
| c | 14.2862 ± 0.0016 Å |
| α | 104.132 ± 0.001° |
| β | 90.804 ± 0.001° |
| γ | 95.82 ± 0.001° |
| Cell volume | 944.84 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
2234509.cif 2234509.hkl |
| 181267 | 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 2/23/45. |
2234509.cif 2234509.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. |
2234509.cif 2234509.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234509.cif 2234509.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. | 2234509.cif 2234509.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234509.cif 2234509.hkl |
| 59944 | 2012-06-14 | cif/ Adding structures of 2234509 via cif-deposit CGI script. |
2234509.cif |
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Users of the data should acknowledge the original authors of the
structural data.