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Information card for entry 2240471
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| Coordinates | 2240471.cif |
|---|---|
| Structure factors | 2240471.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methyl-<i>N</i>-[(4-methylpyridin-2-yl)carbamothioyl]benzamide |
|---|---|
| Formula | C15 H15 N3 O S |
| Calculated formula | C15 H15 N3 O S |
| SMILES | S=C(NC(=O)c1ccc(cc1)C)Nc1nccc(c1)C |
| Title of publication | Crystal structure of 4-methyl-<i>N</i>-[(4-methylpyridin-2-yl)carbamothioyl]benzamide |
| Authors of publication | Adam, Farook; Ameram, Nadiah; Eltayeb, Naser Eltaher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | 315 - 317 |
| a | 11.5297 ± 0.0012 Å |
| b | 6.186 ± 0.0006 Å |
| c | 20.657 ± 0.002 Å |
| α | 90° |
| β | 101.431 ± 0.002° |
| γ | 90° |
| Cell volume | 1444.1 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0771 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240471.cif 2240471.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240471.cif 2240471.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240471.cif 2240471.hkl |
| 132575 | 2015-02-28 | cif/ hkl/ Adding structures of 2240471 via cif-deposit CGI script. |
2240471.cif 2240471.hkl |
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Users of the data should acknowledge the original authors of the
structural data.