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Information card for entry 2243946
Preview
| Coordinates | 2243946.cif |
|---|---|
| Structure factors | 2243946.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methyl-4-oxo-<i>N</i>-phenyl-3,4-dihydroquinazoline-2-carbothioamide |
|---|---|
| Formula | C16 H13 N3 O S |
| Calculated formula | C16 H13 N3 O S |
| SMILES | S=C(c1nc2c(c(=O)n1C)cccc2)Nc1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-<i>N</i>-phenyl-3,4-dihydroquinazoline-2-carbothioamide |
| Authors of publication | Pirnazarova, Nasiba; Yakubov, Ubaydullo; Allabergenova, Sevara; Tojiboev, Akmaljon; Turgunov, Kambarali; Elmuradov, Burkhon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| Pages of publication | 47 - 50 |
| a | 11.7685 ± 0.0003 Å |
| b | 16.3641 ± 0.0003 Å |
| c | 16.3798 ± 0.0003 Å |
| α | 90° |
| β | 110.646 ± 0.002° |
| γ | 90° |
| Cell volume | 2951.85 ± 0.11 Å3 |
| Cell temperature | 566 ± 2 K |
| Ambient diffraction temperature | 566 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272817 (current) | 2022-02-06 | cif/ Updating files of 2243946 Original log message: Adding full bibliography for 2243946.cif. |
2243946.cif 2243946.hkl |
| 271436 | 2021-12-15 | cif/ hkl/ Adding structures of 2243946 via cif-deposit CGI script. |
2243946.cif 2243946.hkl |
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