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Information card for entry 2235876
Preview
| Coordinates | 2235876.cif |
|---|---|
| Structure factors | 2235876.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4<i>H</i>-1,2,4-triazole |
|---|---|
| Formula | C20 H25 N3 S |
| Calculated formula | C20 H25 N3 S |
| SMILES | Cn1c(SCc2ccccc2)nnc1C12CC3CC(C2)CC(C1)C3 |
| Title of publication | 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4<i>H</i>-1,2,4-triazole |
| Authors of publication | Al-Abdullah, Ebtehal S.; El-Emam, Ali A.; Ghabbour, Hazem A.; Chantrapromma, Suchada; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2427 - o2428 |
| a | 6.4554 ± 0.0003 Å |
| b | 14.0258 ± 0.0006 Å |
| c | 20.2264 ± 0.0009 Å |
| α | 94.61 ± 0.002° |
| β | 95.568 ± 0.003° |
| γ | 98.317 ± 0.003° |
| Cell volume | 1795.23 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0786 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235876.cif 2235876.hkl |
| 181280 | 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 2/23/58. |
2235876.cif 2235876.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. |
2235876.cif 2235876.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235876.cif 2235876.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235876.cif 2235876.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. | 2235876.cif 2235876.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235876.cif 2235876.hkl |
| 65951 | 2012-09-06 | cif/ Adding structures of 2235876 via cif-deposit CGI script. |
2235876.cif |
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Users of the data should acknowledge the original authors of the
structural data.