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Information card for entry 2232135
Preview
| Coordinates | 2232135.cif |
|---|---|
| Structure factors | 2232135.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-3-{4-[(Furan-2-ylmethylidene)amino]-3-methyl-5-sulfanylidene- 4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one |
|---|---|
| Formula | C23 H20 N4 O2 S |
| Calculated formula | C23 H20 N4 O2 S |
| SMILES | S=C1N(N=C(N1/N=C/c1occc1)C)C(CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | <i>rac</i>-3-{4-[(Furan-2-ylmethylidene)amino]-3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one |
| Authors of publication | Wang, Wei; Gao, Yan; Wu, Wen-peng; Xu, Chao; Liu, Qing-lei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2728 |
| a | 8.154 ± 0.003 Å |
| b | 21.194 ± 0.006 Å |
| c | 12.878 ± 0.004 Å |
| α | 90° |
| β | 107.965 ± 0.005° |
| γ | 90° |
| Cell volume | 2117 ± 1.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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. |
2232135.cif 2232135.hkl |
| 181243 | 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 2/23/21. |
2232135.cif 2232135.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. |
2232135.cif 2232135.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232135.cif 2232135.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. | 2232135.cif 2232135.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232135.cif 2232135.hkl |
| 29431 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232135 via cif-deposit CGI script. |
2232135.cif |
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Users of the data should acknowledge the original authors of the
structural data.