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Information card for entry 2235407
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| Coordinates | 2235407.cif |
|---|---|
| Structure factors | 2235407.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-(Adamantan-1-yl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole- 2(3<i>H</i>)-thione |
|---|---|
| Formula | C24 H32 N4 O S |
| Calculated formula | C24 H32 N4 O S |
| SMILES | S=C1OC(=NN1CN1CCN(CC1)Cc1ccccc1)C12CC3CC(C1)CC(C2)C3 |
| Title of publication | 5-(Adamantan-1-yl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione |
| Authors of publication | El-Emam, Ali A.; El-Brollosy, Nasser R.; Attia, Mohamed I.; Said-Abdelbaky, Mohammed; García-Granda, Santiago |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2172 - o2173 |
| a | 11.6417 ± 0.0009 Å |
| b | 17.198 ± 0.002 Å |
| c | 12.774 ± 0.001 Å |
| α | 90° |
| β | 115.06 ± 0.01° |
| γ | 90° |
| Cell volume | 2316.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1482 |
| Residual factor for significantly intense reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.1664 |
| Weighted residual factors for all reflections included in the refinement | 0.2188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2235407.cif 2235407.hkl |
| 181276 | 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 2/23/54. |
2235407.cif 2235407.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2235407.cif 2235407.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235407.cif 2235407.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. | 2235407.cif 2235407.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235407.cif 2235407.hkl |
| 63868 | 2012-08-10 | cif/ Adding structures of 2235407 via cif-deposit CGI script. |
2235407.cif |
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Users of the data should acknowledge the original authors of the
structural data.