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Information card for entry 1545014
Preview
| Coordinates | 1545014.cif |
|---|---|
| Structure factors | 1545014.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)-1,3-diphenylpropan-1-one |
|---|---|
| Formula | C19 H20 N4 O S |
| Calculated formula | C19 H20 N4 O S |
| SMILES | S=C1N(N=C(N1N)CC)C(CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | 3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)-1,3-diphenylpropan-1-one |
| Authors of publication | Xu, Jianchao; Wang, Hewen |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x162001 |
| a | 10.4024 ± 0.0015 Å |
| b | 17.797 ± 0.002 Å |
| c | 10.2829 ± 0.0014 Å |
| α | 90° |
| β | 112.908 ± 0.007° |
| γ | 90° |
| Cell volume | 1753.5 ± 0.4 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 | 0.0635 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190044 (current) | 2017-01-08 | cif/ hkl/ Adding structures of 1545014 via cif-deposit CGI script. |
1545014.cif 1545014.hkl |
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Users of the data should acknowledge the original authors of the
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