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Information card for entry 2231046
Preview
| Coordinates | 2231046.cif |
|---|---|
| Structure factors | 2231046.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)- 3-(2-chlorophenyl)-1-phenylpropan-1-one |
|---|---|
| Formula | C19 H19 Cl N4 O S |
| Calculated formula | C19 H19 Cl N4 O S |
| SMILES | S=C1N(N=C(N1N)CC)C(CC(=O)c1ccccc1)c1c(Cl)cccc1 |
| Title of publication | 3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)-3-(2-chlorophenyl)-1-phenylpropan-1-one |
| Authors of publication | Wang, Zhi-jian; Jia, Wei-min; Liu, Qing-lei; Wang, Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1922 |
| a | 29.023 ± 0.01 Å |
| b | 7.561 ± 0.002 Å |
| c | 18.286 ± 0.006 Å |
| α | 90° |
| β | 109.606 ± 0.006° |
| γ | 90° |
| Cell volume | 3780 ± 2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0414 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (current) | 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 2/23/10. |
2231046.cif 2231046.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. |
2231046.cif 2231046.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231046.cif 2231046.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. | 2231046.cif 2231046.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231046.cif 2231046.hkl |
| 26938 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231046 via cif-deposit CGI script. |
2231046.cif |
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