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Information card for entry 2226569
Preview
| Coordinates | 2226569.cif |
|---|---|
| Structure factors | 2226569.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(1-Adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C25 H35 N5 O S |
| Calculated formula | C25 H35 N5 O S |
| SMILES | S=C1N(N=C(N1C)C12CC3CC(CC(C3)C2)C1)CN1CCN(CC1)c1ccccc1OC |
| Title of publication | 3-(1-Adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Al-Tamimi, Abdul-Malek S.; Bari, Ahmed; Al-Omar, Mohamed A.; Alrashood, Khalid A.; El-Emam, Ali A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1756 |
| a | 11.0203 ± 0.0002 Å |
| b | 12.1148 ± 0.0002 Å |
| c | 18.7624 ± 0.0004 Å |
| α | 90° |
| β | 103.473 ± 0.001° |
| γ | 90° |
| Cell volume | 2436.01 ± 0.08 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2226569.cif 2226569.hkl |
| 181186 | 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 2/22/65. |
2226569.cif 2226569.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. |
2226569.cif 2226569.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226569.cif 2226569.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. | 2226569.cif 2226569.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226569.cif 2226569.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226569.cif 2226569.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226569.cif |
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Users of the data should acknowledge the original authors of the
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