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Information card for entry 2240599
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| Coordinates | 2240599.cif |
|---|---|
| Structure factors | 2240599.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-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)c1c(cccc1)C)Nc1nccc(c1)C |
| Title of publication | Crystal structure of 2-methyl-<i>N</i>-[(4-methylpyridin-2-yl)carbamothioyl]benzamide |
| Authors of publication | Ameram, Nadiah; Adam, Farook; Fatihah, Nur Nadia; Al-Juaid, Salih |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o356 |
| a | 11.7131 ± 0.0003 Å |
| b | 6.2423 ± 0.0002 Å |
| c | 19.5376 ± 0.0005 Å |
| α | 90° |
| β | 95.312 ± 0.002° |
| γ | 90° |
| Cell volume | 1422.39 ± 0.07 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240599.cif 2240599.hkl |
| 136391 | 2015-05-13 | cif/ hkl/ Adding structures of 2240599 via cif-deposit CGI script. |
2240599.cif 2240599.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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Users of the data should acknowledge the original authors of the
structural data.