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Information card for entry 1544778
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| Coordinates | 1544778.cif |
|---|---|
| Structure factors | 1544778.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5<i>Z</i>)-3-(2-Oxopropyl)-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidine-2,4-dione |
|---|---|
| Formula | C16 H17 N O6 S |
| Calculated formula | C16 H17 N O6 S |
| SMILES | S1/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N(C1=O)CC(=O)C |
| Title of publication | (5<i>Z</i>)-3-(2-Oxopropyl)-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidine-2,4-dione |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Kashef, Hussein; Lebegue, Nicolas; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161959 |
| a | 7.2771 ± 0.0005 Å |
| b | 9.9612 ± 0.0007 Å |
| c | 11.9257 ± 0.0008 Å |
| α | 78.778 ± 0.001° |
| β | 75.616 ± 0.001° |
| γ | 72.829 ± 0.001° |
| Cell volume | 793.16 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189107 (current) | 2016-12-14 | cif/ hkl/ Adding structures of 1544778 via cif-deposit CGI script. |
1544778.cif 1544778.hkl |
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Users of the data should acknowledge the original authors of the
structural data.