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Information card for entry 7212180
Preview
| Coordinates | 7212180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl) ethan-1-one thiosemicarbazone di dimethylaminium cation sulfate |
|---|---|
| Chemical name | 1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl) ethan-1-one thiosemicarbazone di dimethylaminium cation sulfate |
| Formula | C13 H27 N5 O7 S2 |
| Calculated formula | C13 H27 N5 O7 S2 |
| SMILES | S=C(N/N=C(/c1c(O)cc(oc1=O)C)C)N.[NH2+](C)C.[NH2+](C)C.S(=O)(=O)([O-])[O-] |
| Title of publication | The conformational analysis of 2-hydroxyaryl Schiff thiosemicarbazones |
| Authors of publication | Krasowska, M.; Kochel, A.; Filarowski, A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 1955 |
| a | 12.863 ± 0.002 Å |
| b | 7.992 ± 0.003 Å |
| c | 22.218 ± 0.003 Å |
| α | 90° |
| β | 118.65 ± 0.02° |
| γ | 90° |
| Cell volume | 2004.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0836 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180452 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/21. |
7212180.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7212180.cif |
| 92683 | 2014-01-12 | cif/ Adding structures of 7212178, 7212179, 7212180, 7212181, 7212182 via cif-deposit CGI script. |
7212180.cif |
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