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Information card for entry 2239500
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| Coordinates | 2239500.cif |
|---|---|
| Structure factors | 2239500.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[Ethyl(2-hydroxyethyl)carbamothioyl]-2-methylbenzamide |
|---|---|
| Formula | C13 H18 N2 O2 S |
| Calculated formula | C13 H18 N2 O2 S |
| SMILES | OCCN(C(=S)NC(=O)c1ccccc1C)CC |
| Title of publication | <i>N</i>-[Ethyl(2-hydroxyethyl)carbamothioyl]-2-methylbenzamide |
| Authors of publication | Yamin, Bohari M.; Hizam, Sara Maira M.; Yusoff, Siti Fairus M.; Hasbullah, Siti Aishah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o602 |
| a | 11.393 ± 0.004 Å |
| b | 8.989 ± 0.003 Å |
| c | 14.467 ± 0.005 Å |
| α | 90° |
| β | 109.94 ± 0.009° |
| γ | 90° |
| Cell volume | 1392.8 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239500.cif 2239500.hkl |
| 181314 | 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 2/23/95. |
2239500.cif 2239500.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. |
2239500.cif 2239500.hkl |
| 111757 | 2014-04-27 | cif/ hkl/ Adding structures of 2239500 via cif-deposit CGI script. |
2239500.cif 2239500.hkl |
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Users of the data should acknowledge the original authors of the
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