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Information card for entry 2231454
Preview
| Coordinates | 2231454.cif |
|---|---|
| Structure factors | 2231454.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-[(3-Propylsulfanyl-5-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-4- yl)iminomethyl]phenol |
|---|---|
| Formula | C19 H20 N4 O S |
| Calculated formula | C19 H20 N4 O S |
| SMILES | S(CCC)c1nnc(n1N=Cc1ccccc1O)c1ccc(cc1)C |
| Title of publication | 2-[(3-Propylsulfanyl-5-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-4-yl)iminomethyl]phenol |
| Authors of publication | Wang, Wei; Liu, Qing-lei; Xu, Chao; Wu, Wen-peng; Gao, Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2236 |
| a | 22.682 ± 0.002 Å |
| b | 18.1736 ± 0.0015 Å |
| c | 9.1557 ± 0.0008 Å |
| α | 90° |
| β | 109.678 ± 0.007° |
| γ | 90° |
| Cell volume | 3553.7 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2231454.cif 2231454.hkl |
| 201979 | 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. |
2231454.cif 2231454.hkl |
| 181236 | 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 2/23/14. |
2231454.cif 2231454.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. |
2231454.cif 2231454.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231454.cif 2231454.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. | 2231454.cif 2231454.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231454.cif 2231454.hkl |
| 27579 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231454 via cif-deposit CGI script. |
2231454.cif |
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Users of the data should acknowledge the original authors of the
structural data.