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Information card for entry 1543737
Preview
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 |
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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.