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Information card for entry 1543737
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| Coordinates | 1543737.cif |
|---|---|
| Structure factors | 1543737.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Fluorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione |
|---|---|
| Formula | C13 H15 F N2 S |
| Calculated formula | C13 H15 F N2 S |
| SMILES | S=C1N(c2ccc(F)cc2)C(=CC(N1)(C)C)C |
| Title of publication | 1-(4-Fluorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione |
| Authors of publication | Kadir, Aisyah; Abd Malek, Normyzatul Akmal; Mohd Zaki, Hamizah; Hasbullah, Siti Aishah; Yamin, Bohari M. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161189 |
| a | 21.231 ± 0.003 Å |
| b | 10.8714 ± 0.0014 Å |
| c | 14.589 ± 0.004 Å |
| α | 90° |
| β | 128.524 ± 0.003° |
| γ | 90° |
| Cell volume | 2634.4 ± 0.9 Å3 |
| Cell temperature | 303 ± 2 K |
| Ambient diffraction temperature | 303 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184678 (current) | 2016-07-27 | cif/ hkl/ Adding structures of 1543737 via cif-deposit CGI script. |
1543737.cif 1543737.hkl |
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Users of the data should acknowledge the original authors of the
structural data.