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Information card for entry 2240730
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| Coordinates | 2240730.cif |
|---|---|
| Structure factors | 2240730.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(Propan-2-ylcarbamothioyl)benzamide |
|---|---|
| Formula | C11 H14 N2 O S |
| Calculated formula | C11 H14 N2 O S |
| SMILES | S=C(NC(=O)c1ccccc1)NC(C)C |
| Title of publication | Crystal structure of <i>N</i>-(propan-2-ylcarbamothioyl)benzamide |
| Authors of publication | Jasinski, Jerry P.; Akkurt, Mehmet; Mohamed, Shaaban K.; Gad, Mohamed A.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o56 - o57 |
| a | 11.2147 ± 0.0004 Å |
| b | 5.3988 ± 0.0002 Å |
| c | 19.6834 ± 0.0007 Å |
| α | 90° |
| β | 102.031 ± 0.004° |
| γ | 90° |
| Cell volume | 1165.57 ± 0.07 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240730.cif 2240730.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240730.cif 2240730.hkl |
| 136891 | 2015-05-18 | cif/ hkl/ Adding structures of 2240730 via cif-deposit CGI script. |
2240730.cif 2240730.hkl |
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Users of the data should acknowledge the original authors of the
structural data.